<?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-WATSON</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">SGERVASONI</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">NEW-compound opt 6-31G**</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Nov-2025</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">25-Dec-2016</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">44</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">44</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#N</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">B3LYP/6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCF(Conver=8)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=(PCM,Solvent=Water)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Opt(Tight)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NoSymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Int=UltraFine</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq=NoRaman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCF=XQC</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Test</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol" formalCharge="0" id="zmat" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S" id="a1" x3="-0.3160" y3="-1.2050" z3="-0.8510"/>
                  <atom elementType="O" id="a2" x3="-1.9650" y3="2.8720" z3="0.7150"/>
                  <atom elementType="O" id="a3" x3="-4.0980" y3="-2.2320" z3="0.1220"/>
                  <atom elementType="O" id="a4" x3="2.4440" y3="1.9310" z3="-1.6680"/>
                  <atom elementType="O" id="a5" x3="-4.3580" y3="1.7480" z3="0.5630"/>
                  <atom elementType="O" id="a6" x3="-4.7830" y3="-0.1760" z3="1.7230"/>
                  <atom elementType="N" id="a7" x3="-2.0480" y3="0.7340" z3="-0.2720"/>
                  <atom elementType="N" id="a8" x3="0.9060" y3="1.4830" z3="0.0080"/>
                  <atom elementType="N" id="a9" x3="4.4130" y3="2.2680" z3="0.1800"/>
                  <atom elementType="C" id="a10" x3="-1.0550" y3="0.3920" z3="-1.2760"/>
                  <atom elementType="C" id="a11" x3="-0.2940" y3="1.6530" z3="-0.8100"/>
                  <atom elementType="C" id="a12" x3="-1.5740" y3="1.9640" z3="0.0200"/>
                  <atom elementType="C" id="a13" x3="-3.0600" y3="-0.0910" z3="0.0880"/>
                  <atom elementType="C" id="a14" x3="-1.9080" y3="-2.1030" z3="-0.9460"/>
                  <atom elementType="C" id="a15" x3="-3.0480" y3="-1.4010" z3="-0.2330"/>
                  <atom elementType="C" id="a16" x3="2.1960" y3="1.6390" z3="-0.4990"/>
                  <atom elementType="C" id="a17" x3="3.2860" y3="1.4110" z3="0.5400"/>
                  <atom elementType="C" id="a18" x3="3.6490" y3="-0.0360" z3="0.5380"/>
                  <atom elementType="C" id="a19" x3="-4.1600" y3="0.4560" z3="0.8920"/>
                  <atom elementType="C" id="a20" x3="4.1480" y3="-0.5940" z3="-0.7740"/>
                  <atom elementType="C" id="a21" x3="3.5380" y3="-0.7990" z3="1.6400"/>
                  <atom elementType="C" id="a22" x3="3.8910" y3="-2.2580" z3="1.6820"/>
                  <atom elementType="C" id="a23" x3="4.5010" y3="-2.0520" z3="-0.7290"/>
                  <atom elementType="C" id="a24" x3="4.3860" y3="-2.8010" z3="0.3750"/>
                  <atom elementType="C" id="a25" x3="-4.6910" y3="-2.8020" z3="-1.0260"/>
                  <atom elementType="H" id="a26" x3="0.7950" y3="1.2390" z3="0.9930"/>
                  <atom elementType="H" id="a27" x3="5.1430" y3="2.1150" z3="0.8760"/>
                  <atom elementType="H" id="a28" x3="4.1530" y3="3.2500" z3="0.0830"/>
                  <atom elementType="H" id="a29" x3="4.7700" y3="1.9500" z3="-0.7210"/>
                  <atom elementType="H" id="a30" x3="-1.4320" y3="0.4520" z3="-2.3240"/>
                  <atom elementType="H" id="a31" x3="-0.1400" y3="2.3830" z3="-1.6390"/>
                  <atom elementType="H" id="a32" x3="-1.7930" y3="-3.1470" z3="-0.5720"/>
                  <atom elementType="H" id="a33" x3="-2.1840" y3="-2.1680" z3="-2.0250"/>
                  <atom elementType="H" id="a34" x3="2.9060" y3="1.6990" z3="1.5470"/>
                  <atom elementType="H" id="a35" x3="5.0110" y3="0.0050" z3="-1.1490"/>
                  <atom elementType="H" id="a36" x3="3.3230" y3="-0.4790" z3="-1.5140"/>
                  <atom elementType="H" id="a37" x3="3.1670" y3="-0.3270" z3="2.5650"/>
                  <atom elementType="H" id="a38" x3="3.0300" y3="-2.8590" z3="2.0550"/>
                  <atom elementType="H" id="a39" x3="4.7180" y3="-2.3750" z3="2.4200"/>
                  <atom elementType="H" id="a40" x3="4.8740" y3="-2.5300" z3="-1.6510"/>
                  <atom elementType="H" id="a41" x3="4.6680" y3="-3.8670" z3="0.3210"/>
                  <atom elementType="H" id="a42" x3="-5.5360" y3="-3.4710" z3="-0.7400"/>
                  <atom elementType="H" id="a43" x3="-3.9410" y3="-3.3310" z3="-1.6600"/>
                  <atom elementType="H" id="a44" x3="-5.1140" y3="-1.9690" z3="-1.6340"/>
               </atomArray>
               <bondArray/>
               <formula concise="C16H19N3O5S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">346.25329999999974</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
            <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.316,-1.205,-.851;-1.965,2.872,.715;-4.098,-2.232,.122;2.444,1.931,-1.668;-4.358,1.748,.563;-4.783,-.176,1.723;-2.048,.734,-.272;.906,1.483,.008;4.413,2.268,.18;-1.055,.392,-1.276;-.294,1.653,-.81;-1.574,1.964,.02;-3.06,-.091,.088;-1.908,-2.103,-.946;-3.048,-1.401,-.233;2.196,1.639,-.499;3.286,1.411,.54;3.649,-.036,.538;-4.16,.456,.892;4.148,-.594,-.774;3.538,-.799,1.64;3.891,-2.258,1.682;4.501,-2.052,-.729;4.386,-2.801,.375;-4.691,-2.802,-1.026;.795,1.239,.993;5.143,2.115,.876;4.153,3.25,.083;4.77,1.95,-.721;-1.432,.452,-2.324;-.14,2.383,-1.639;-1.793,-3.147,-.572;-2.184,-2.168,-2.025;2.906,1.699,1.547;5.011,.005,-1.149;3.323,-.479,-1.514;3.167,-.327,2.565;3.03,-2.859,2.055;4.718,-2.375,2.42;4.874,-2.53,-1.651;4.668,-3.867,.321;-5.536,-3.471,-.74;-3.941,-3.331,-1.66;-5.114,-1.969,-1.634;</scalar>
</formula>
</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/usr/local/g16/l1.exe "/home/sgervasoni/cefroxadine_0/geom/Gau-1037969.inp" -scrdir="/home/sgervasoni/cefroxadine_0/geom/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=48</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=54Gb</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Chk=mol</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight)</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=10,18=20,19=15,26=6,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,6=8,8=3,13=1,38=5,53=1/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=10,18=20,19=15,26=6/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,6=8,8=3,13=1,38=5,53=1/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=10,18=20,19=15,26=6/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">NEW-compound opt 6-31G**</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 13 13 14 14 14 16 17 17 18 18 20 20 20 21 21 22 22 22 23 23 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">10 14 12 15 25 16 19 19 10 12 13 11 16 26 17 27 28 29 11 30 12 31 15 19 15 32 33 17 18 34 20 21 23 35 36 22 37 24 38 39 24 40 41 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.8103 1.8303 1.2085 1.3853 1.4123 1.2302 1.3479 1.2158 1.4529 1.3501 1.3544 1.4622 1.3948 1.0208 1.4609 1.0202 1.0205 1.02 1.5448 1.1154 1.5569 1.1153 1.3488 1.4682 1.5168 1.1149 1.1156 1.523 1.4918 1.1142 1.5105 1.345 1.5008 1.1154 1.1142 1.5017 1.1027 1.4994 1.1143 1.1146 1.339 1.1035 1.104 1.1151 1.1155 1.1147</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="83">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">10 15 10 10 12 11 11 16 17 17 17 27 27 28 1 1 1 7 7 11 8 8 8 10 10 12 2 2 7 7 7 15 1 1 1 15 15 32 3 3 13 4 4 8 9 9 9 16 16 18 17 17 20 5 5 6 18 18 18 23 23 35 18 18 22 21 21 21 24 24 38 20 20 24 22 22 23 3 3 3 42 42 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">1 3 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">14 25 12 13 13 16 26 26 27 28 29 28 29 29 7 11 30 11 30 30 10 12 31 12 31 31 7 11 11 15 19 19 15 32 33 32 33 33 13 14 14 8 17 17 16 18 34 18 34 34 20 21 21 6 13 13 23 35 36 35 36 36 22 37 37 24 38 39 38 39 39 24 40 40 23 41 41 42 43 44 43 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="83">93.7594 110.6136 97.1201 123.433 139.4442 122.8652 118.5778 118.557 107.2131 113.0411 107.746 113.0476 107.785 107.772 108.9304 116.6278 113.9555 86.3355 113.9293 113.9561 118.5639 113.5594 112.2475 85.3465 112.2156 112.2739 134.0519 136.2766 89.5047 121.4463 118.5828 119.9229 113.7193 110.628 107.0959 110.6838 107.1969 107.1813 120.9891 114.3612 124.6141 123.9461 122.6513 113.4026 107.2284 112.393 109.5236 108.568 109.4987 109.5675 116.0943 121.943 121.9627 126.1467 109.4825 124.3708 114.238 110.4394 107.1055 110.475 107.118 107.1072 123.6899 118.1797 118.1305 113.8963 110.5945 107.1532 110.5826 107.1102 107.1613 123.2246 118.3769 118.3985 122.9884 118.4672 118.5444 110.6008 111.7836 107.5246 111.7628 107.4987 107.4295</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="117">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="117">14 14 14 10 10 10 25 25 15 15 15 12 12 12 13 13 13 10 10 13 13 10 10 12 12 16 16 16 26 26 26 11 11 26 26 27 27 27 28 28 28 29 29 29 1 1 1 7 7 7 30 30 30 8 8 10 10 31 31 7 7 19 19 7 7 15 15 1 1 32 32 33 33 4 4 4 8 8 8 9 9 16 16 34 34 17 17 17 21 21 21 17 17 20 20 18 18 35 35 36 36 18 18 18 37 37 37 21 21 38 38 39 39 20 20 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="117">1 1 1 1 1 1 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="117">10 10 10 14 14 14 15 15 25 25 25 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 16 16 16 16 17 17 17 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 19 19 19 19 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="117">7 11 30 15 32 33 13 14 42 43 44 1 11 30 1 11 30 2 11 2 11 15 19 15 19 10 12 31 10 12 31 4 17 4 17 16 18 34 16 18 34 16 18 34 8 12 31 8 12 31 8 12 31 2 7 2 7 2 7 3 14 3 14 5 6 5 6 3 13 3 13 3 13 9 18 34 9 18 34 20 21 20 21 20 21 23 35 36 23 35 36 22 37 22 37 24 40 24 40 24 40 24 38 39 24 38 39 23 41 23 41 23 41 22 41 22 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="117">60.5281 156.0583 -67.9051 -46.3049 -171.5884 71.9242 119.9391 -62.1331 179.9887 54.7647 -62.9106 127.3454 10.4202 -104.2068 -53.144 -170.0691 75.3039 173.9676 -10.3171 -5.4044 170.3109 15.3448 -167.1779 -165.402 12.0753 103.9451 -158.2032 -29.5116 -76.0204 21.8313 150.5229 0.0101 -179.9498 179.9756 0.0157 -179.992 -60.76 61.2742 54.7577 173.9897 -63.976 -64.2138 55.0182 177.0525 -3.9976 -118.3459 129.4729 105.365 -8.9833 -121.1645 -140.034 105.6177 -6.5635 65.9992 -109.5451 -174.8016 9.6542 -62.6789 121.7768 -178.9865 3.3073 3.5695 -174.1368 32.4523 -147.4738 -150.0309 30.043 -158.2003 19.6413 -32.9465 144.8951 83.6287 -98.5298 31.0813 -90.5816 149.8311 -148.9582 89.3788 -30.2085 -59.6354 120.383 58.8109 -121.1707 178.3552 -1.6264 179.9955 54.7434 -61.5613 -0.0228 -125.2749 118.4204 179.9595 -0.0455 -0.0211 179.9739 0.0206 -179.9549 125.2539 -54.7215 -118.4155 61.6091 0.0635 -125.1944 118.327 -179.9316 54.8106 -61.668 -0.0655 179.9556 125.1986 -54.7803 -118.3538 61.6673 0.0257 -179.9954 -179.9988 -0.02</array>
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                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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 76 out of a maximum of 256</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="126">0.00069 0.00111 0.00146 0.00290 0.00405 0.00466 0.00569 0.00670 0.00748 0.00957 0.01116 0.01171 0.01255 0.01373 0.01495 0.01613 0.01698 0.01744 0.01814 0.01858 0.01949 0.02308 0.02629 0.03553 0.03984 0.04113 0.04210 0.04778 0.04951 0.05119 0.05310 0.05519 0.05894 0.06156 0.06471 0.06631 0.06727 0.07112 0.07193 0.07267 0.07951 0.08850 0.09896 0.10171 0.10296 0.10585 0.10651 0.11089 0.11517 0.11991 0.12348 0.12721 0.13824 0.15449 0.15856 0.15943 0.15993 0.16002 0.16018 0.16142 0.16424 0.16863 0.17064 0.18211 0.20430 0.21143 0.21566 0.21946 0.22080 0.22720 0.22963 0.23318 0.23741 0.23854 0.24249 0.24677 0.24997 0.25600 0.25773 0.26143 0.26952 0.27341 0.28357 0.29599 0.30144 0.30830 0.31542 0.31943 0.32013 0.32034 0.32048 0.32063 0.32075 0.32103 0.32120 0.32137 0.32166 0.32177 0.32273 0.32452 0.32804 0.33270 0.33339 0.33420 0.33897 0.34310 0.35339 0.36077 0.36367 0.39572 0.42868 0.43540 0.44318 0.44598 0.44975 0.46573 0.48019 0.48884 0.50838 0.53112 0.55566 0.56970 0.63041 0.89234 0.93963 0.99316</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-2.62353976e-12</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="246">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117</array>
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                  <module cmlx:templateRef="l103.itemconverge">
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                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
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                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
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                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.758820e-12</scalar>
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                  </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>
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                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46</array>
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                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.8361 1.8471 1.212 1.3806 1.4323 1.2312 1.2566 1.2515 1.4588 1.3785 1.4086 1.4391 1.347 1.0132 1.5146 1.0231 1.0218 1.0378 1.5614 1.0925 1.5576 1.0905 1.3502 1.5498 1.517 1.0943 1.095 1.5523 1.5082 1.0927 1.5155 1.341 1.5068 1.1029 1.1005 1.4999 1.0882 1.5038 1.1006 1.1012 1.3337 1.0871 1.0873 1.0914 1.0963 1.0967</array>
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                     </list>
                     <list cmlx:templateRef="dihed">
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               </module>
            </module>
         </module>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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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 elementType="N" id="a7" x3="-2.0480" y3="0.7340" z3="-0.2720">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="N" id="a8" x3="0.9060" y3="1.4830" z3="0.0080">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                        <bondArray/>
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                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
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0.000000 3.256961 3.218940 6.062007 3.206086 5.195901 5.800794 3.152443 1.020824 3.848342 3.047666 2.146655 2.661675 4.177194 4.715389 4.820926 2.085393 2.537691 3.158792 5.017501 4.210082 3.477945 4.721117 5.246942 5.440478 7.106493 0.000000 6.618581 7.150009 10.240166 3.713542 9.513236 10.222112 7.411852 4.370929 1.020159 6.783438 5.711130 6.773007 8.530920 8.415926 8.982462 3.286641 2.014190 2.640659 9.449780 3.324335 3.413373 4.619553 4.511328 4.999111 11.158049 4.436910 0.000000 6.378977 6.162161 9.906202 2.779648 8.655838 9.709746 6.701394 3.697421 1.020457 6.094121 4.808707 5.869948 7.949193 8.151636 8.578232 2.600749 2.083857 3.355419 8.807206 3.938377 4.381424 5.741386 5.375096 6.062520 10.773714 4.018505 1.702109 0.000000 5.986512 6.947835 9.840792 2.511463 9.220078 10.087260 6.940128 3.959801 1.019987 6.055247 5.073483 6.387144 8.131978 7.814929 8.519887 2.602207 2.020618 2.604979 9.196668 2.619471 3.827420 4.924867 4.011038 4.890877 10.591744 4.386792 1.648261 1.648364 0.000000 2.482103 3.921226 4.504923 4.200137 4.309972 5.291672 2.160945 3.459397 6.613010 1.115362 2.242686 2.792963 2.960233 2.941681 3.227591 4.231073 5.601937 5.851987 4.217186 5.884982 6.479136 7.192111 6.634345 7.191365 4.784809 4.072025 7.499080 6.694377 6.578633 0.000000 3.677725 3.018454 6.329701 2.623395 4.800370 6.277657 2.868511 2.148657 4.904263 2.221053 1.115283 2.232532 4.198762 4.871372 4.975134 2.703707 4.174961 4.994738 5.126372 5.291285 5.865548 6.986908 6.483533 7.170406 6.926153 3.018341 5.857230 4.706041 5.013812 2.422241 0.000000 2.455755 6.157460 2.575245 6.703691 5.641673 4.799371 3.900921 5.390538 8.270560 3.683040 5.034247 5.149830 3.373429 1.114916 2.176801 6.230830 6.914344 6.365987 4.552757 6.469474 6.231020 6.178891 6.390470 6.260716 2.953565 5.327660 8.825726 8.758170 8.311112 4.019033 5.869565 0.000000 2.407295 5.740833 2.876995 6.192547 5.172918 4.976984 3.393097 5.197210 8.249881 2.896419 4.432648 4.650543 3.089672 1.115635 2.132147 6.000527 7.022063 6.718503 4.393045 6.643546 6.931643 7.117273 6.810455 7.023218 2.772184 5.439707 8.969104 8.599765 8.186358 2.742135 5.003852 1.795141 0.000000 4.956299 5.078858 8.157169 3.256301 7.330508 7.916269 5.364895 2.532820 2.112699 5.036576 3.974615 4.740501 6.397338 6.621544 6.944675 2.166522 1.114178 2.140176 7.204334 3.491053 2.578387 4.079988 4.668426 4.879957 9.197485 2.230434 2.372228 2.470608 2.946408 5.946250 4.460557 7.074919 7.322634 0.000000 5.470816 7.769090 9.465384 3.250896 9.682311 10.208016 7.150528 4.513774 2.691656 6.079659 5.565416 6.968965 8.165808 7.235844 8.231851 3.319139 2.793776 2.168570 9.406185 1.115435 3.254945 3.793432 2.160497 3.253742 10.100653 4.887287 2.927482 3.575474 2.006063 6.564502 5.694540 7.520801 7.566857 3.816946 0.000000 3.769478 6.645343 7.798766 2.569914 8.262640 8.733683 5.644606 3.465230 3.406427 4.470142 4.257197 5.683486 6.592392 5.506665 6.563588 2.605049 2.791484 2.124436 7.915703 1.114204 3.177474 3.701605 2.116185 3.176472 8.358150 3.953145 3.969047 4.140622 2.936443 4.912523 4.494334 5.846285 5.782810 3.779854 1.793551 0.000000 4.956937 6.324043 7.897943 4.851761 8.058490 7.995891 6.030797 3.863479 3.738284 5.752871 5.223940 5.848315 6.705725 6.421598 6.899892 3.767770 2.671223 2.103743 7.556252 3.490354 1.102747 2.243352 3.950395 3.521752 8.987161 3.248065 3.566604 4.464017 4.307219 6.757216 5.996163 6.511127 7.286328 2.282350 4.159850 4.084811 0.000000 4.730356 7.719455 7.412017 6.094934 8.833632 8.267508 6.641586 5.249243 5.631558 6.192882 6.294072 6.971325 6.972734 5.827639 6.656034 5.239320 4.538024 3.264013 8.002368 3.792544 2.161918 1.114294 3.250499 2.159745 8.313221 4.787136 5.531319 6.516885 5.818957 7.074447 7.153538 5.499582 6.656551 4.587898 4.732069 4.299769 2.586483 0.000000 6.116330 8.666056 9.111702 6.358023 10.140086 9.777035 7.917796 5.935760 5.164114 7.392174 7.195681 8.011004 8.435174 7.436922 8.264251 5.567157 4.463051 3.186786 9.442893 3.701148 2.117682 1.114568 3.172951 2.115118 10.029283 5.521526 4.767039 6.117305 5.345485 8.265589 7.919230 7.207022 8.212093 4.543451 4.299769 4.584452 2.573117 1.793551 0.000000 5.415877 9.030586 9.150362 5.079932 10.413112 10.496801 7.776209 5.882302 5.156150 6.620555 6.701716 8.035234 8.480637 6.831901 8.126712 5.087175 4.780555 3.537285 9.848665 2.245952 3.951195 3.485565 1.103493 2.101490 9.589256 6.150962 5.294725 6.077417 4.576693 7.007916 7.019823 6.781874 7.077166 5.655499 2.587856 2.575067 5.053881 4.152471 4.076935 0.000000 5.770622 9.463934 8.919394 6.520667 10.632754 10.242582 8.162445 6.547756 6.141916 7.310419 7.508063 8.547147 8.604327 6.925371 8.119404 6.090913 5.460327 3.970140 9.846215 3.490266 3.525519 2.246092 2.103477 1.103991 9.515225 6.443830 6.026440 7.139577 5.910470 7.928416 8.125329 6.562040 7.439101 5.965574 4.155831 4.081029 4.451981 2.589568 2.575726 2.391399 0.000000 5.691702 7.423120 2.084708 9.681074 5.506674 4.182153 5.483356 8.160943 11.522375 5.940490 7.330678 6.768624 4.270897 3.882814 3.275987 9.271138 10.163661 9.889223 4.469690 10.102383 9.754048 9.808455 10.136817 10.006908 1.115070 8.078920 12.159601 11.820571 11.644794 5.894218 8.012137 3.760751 3.819023 10.160051 11.112563 9.382591 9.825984 9.031219 10.785700 10.492069 10.266652 0.000000 4.279601 6.929820 2.099518 8.273870 5.559843 4.701880 4.694062 7.032086 10.223684 4.726223 6.234049 6.038387 3.785402 2.480095 2.560992 7.981954 8.919422 8.561328 4.571874 8.585341 8.557831 8.582571 8.588944 8.588426 1.115481 7.095985 10.890788 10.576410 10.229966 4.587708 6.862786 2.414851 2.138421 9.081143 9.567043 7.805185 8.797631 7.913207 9.619699 8.851322 8.850228 1.846625 0.000000 4.921137 6.234523 2.045718 8.504970 4.383427 3.820191 4.308319 7.131120 10.583312 4.709349 6.085249 5.543988 3.272779 3.281728 2.560035 8.230552 9.311857 9.232781 3.629245 9.402918 9.324435 9.600490 9.657854 9.745681 1.114667 7.218634 11.321891 10.773270 10.671719 4.460321 6.609130 3.680295 2.962665 9.375147 10.327029 8.568399 9.428824 8.984740 10.642743 10.003757 10.154406 1.798145 1.797679 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3511980 0.1204471 0.1014886</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="91">-19.03404 -14.48684 -14.39568 -14.38309 -10.33061 -10.29643 -10.28776 -10.26505 -10.25692 -10.24138 -10.24058 -10.23399 -10.22854 -10.22222 -10.21651 -10.21123 -10.21008 -10.20524 -10.19407 -10.19276 -7.94674 -5.91153 -5.90869 -5.90118 -1.07859 -1.05788 -1.05261 -1.03919 -0.99910 -0.98755 -0.94241 -0.87385 -0.86424 -0.82570 -0.81060 -0.79874 -0.75928 -0.73989 -0.71944 -0.69867 -0.67756 -0.65332 -0.64142 -0.62958 -0.61973 -0.60673 -0.60049 -0.58144 -0.55818 -0.54345 -0.52566 -0.51484 -0.50788 -0.49395 -0.48816 -0.47981 -0.47331 -0.46699 -0.46251 -0.45427 -0.45046 -0.44255 -0.44046 -0.43062 -0.42822 -0.42402 -0.41847 -0.41188 -0.40632 -0.40259 -0.39073 -0.38423 -0.37077 -0.36989 -0.35888 -0.35263 -0.34957 -0.33421 -0.33372 -0.30674 -0.30369 -0.29245 -0.28112 -0.27398 -0.26278 -0.24353 -0.23833 -0.21152 -0.20645 -0.19574 -0.18075</array>
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                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">38.8345 -0.2643 -4.1336</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">39.0548</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-156.5691 -138.9518 -150.8729</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">64.9229 52.5652 3.3402</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.7712 9.8461 -2.0749 64.9229 52.5652 3.3402</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">841.6171 23.0691 27.5288 165.4148 56.6244 -113.1306 48.0917 8.6060 -3.1629 13.9747</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9813.9247 -2731.4854 -998.4792 1294.9369 812.1292 395.8537 -51.5913 88.8688 -26.8764 -1697.9617 -1870.4612 -643.1729 80.9599 157.9482 -33.9050</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.331567" y3="-1.205075" z3="-0.825753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-1.859347" y3="2.890735" z3="0.839945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-4.149965" y3="-2.24073" z3="0.019557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.400878" y3="1.965984" z3="-1.635395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-4.643305" y3="1.67457" z3="0.522364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.960994" y3="-0.239648" z3="1.678329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.09164" y3="0.751668" z3="-0.220766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="0.921061" y3="1.491722" z3="0.053619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.446122" y3="2.290744" z3="0.110205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.057493" y3="0.41695" z3="-1.203608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-0.276078" y3="1.675252" z3="-0.736732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.544404" y3="1.969814" z3="0.121583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-3.159151" y3="-0.08003" z3="0.095252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-1.939871" y3="-2.0604" z3="-0.997891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-3.101455" y3="-1.387223" z3="-0.280575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.177202" y3="1.654121" z3="-0.470576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.322746" y3="1.401789" z3="0.519788">
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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 elementType="H" id="a32" x3="-1.827464" y3="-3.095226" z3="-0.64289">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a33" x3="-2.160524" y3="-2.114335" z3="-2.078077">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a34" x3="3.00714" y3="1.685917" z3="1.533567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a35" x3="5.007399" y3="-0.101429" z3="-1.243378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a36" x3="3.333701" y3="-0.582158" z3="-1.531532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a37" x3="3.312575" y3="-0.277585" z3="2.557029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a38" x3="3.17948" y3="-2.802015" z3="2.17491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a39" x3="4.8500" y3="-2.31002" z3="2.468516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="4.873129" y3="-2.620655" z3="-1.606997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="4.740976" y3="-3.87422" z3="0.432728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-5.590314" y3="-3.477371" z3="-0.755659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="H" id="a43" x3="-4.097025" y3="-3.379152" z3="-1.760407">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a44" x3="-5.256196" y3="-2.025495" z3="-1.733982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3316,-1.2051,-.8258;-1.8593,2.8907,.8399;-4.15,-2.2407,.0196;2.4009,1.966,-1.6354;-4.6433,1.6746,.5224;-4.961,-.2396,1.6783;-2.0916,.7517,-.2208;.9211,1.4917,.0536;4.4461,2.2907,.1102;-1.0575,.4169,-1.2036;-.2761,1.6753,-.7367;-1.5444,1.9698,.1216;-3.1592,-.08,.0953;-1.9399,-2.0604,-.9979;-3.1015,-1.3872,-.2806;2.1772,1.6541,-.4706;3.3227,1.4018,.5198;3.7142,-.0581,.5101;-4.3363,.4573,.8761;4.1639,-.6678,-.8072;3.6503,-.7738,1.6433;4.0166,-2.2244,1.7453;4.5333,-2.1201,-.6976;4.462,-2.8179,.4397;-4.7907,-2.8158,-1.1167;.823,1.2327,1.0287;5.2293,2.1725,.758;4.1691,3.2733,.0485;4.7736,2.0142,-.8199;-1.418,.4949,-2.2408;-.098,2.4077,-1.5376;-1.8275,-3.0952,-.6429;-2.1605,-2.1143,-2.0781;3.0071,1.6859,1.5336;5.0074,-.1014,-1.2434;3.3337,-.5822,-1.5315;3.3126,-.2776,2.557;3.1795,-2.802,2.1749;4.85,-2.31,2.4685;4.8731,-2.6207,-1.607;4.741,-3.8742,.4327;-5.5903,-3.4774,-.7557;-4.097,-3.3792,-1.7604;-5.2562,-2.0255,-1.734;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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3.284638 9.313850 10.240879 9.993356 4.440350 10.150928 9.922320 10.005870 10.214316 10.144631 1.098826 8.154747 12.299442 11.893884 11.729118 5.949199 8.087678 3.783886 3.920474 10.286706 11.133121 9.413941 10.023670 9.271119 10.989003 10.532919 10.406984 0.000000 4.447343 7.147063 2.113547 8.414799 5.572214 4.735803 4.843112 7.224769 10.422680 4.894810 6.418297 6.218456 3.899651 2.640804 2.673732 8.146375 9.116451 8.786322 4.661179 8.746611 8.854000 8.913710 8.786151 8.855111 1.101274 7.297640 11.141974 10.763651 10.424047 4.734575 7.037689 2.545657 2.334675 9.326004 9.690269 7.943000 9.119328 8.292607 9.953697 9.003472 9.119496 1.802520 0.000000 5.074439 6.506381 2.084459 8.635531 4.376895 3.862675 4.474022 7.329723 10.778030 4.886301 6.284235 5.760470 3.395368 3.397213 2.676320 8.389945 9.509153 9.453788 3.717920 9.562476 9.607160 9.906045 9.844610 9.989840 1.105603 7.430033 11.566283 10.958597 10.851328 4.619653 6.804299 3.753799 3.116003 9.629859 10.453903 8.712665 9.741242 9.329686 10.948842 10.147589 10.394992 1.782328 1.782347 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3493696 0.1159207 0.0980887</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
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9.685884 11.250840 10.177868 10.587234 1.777368 1.777862 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3481839 0.1135914 0.0960929</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.385615" y3="-1.351979" z3="-0.692377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O" id="a2" x3="-1.856563" y3="2.719812" z3="1.035184">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-4.283916" y3="-2.207569" z3="-0.071619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.367103" y3="2.059645" z3="-1.50029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-4.732553" y3="1.769289" z3="0.040712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O" id="a6" x3="-5.143374" y3="0.115219" z3="1.5209">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.128745" y3="0.695468" z3="-0.226327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="0.929905" y3="1.453166" z3="0.16828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.442146" y3="2.308217" z3="0.081081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.012096" y3="0.316392" z3="-1.091989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-0.268312" y3="1.605299" z3="-0.614312">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a12" x3="-1.536046" y3="1.852534" z3="0.250495">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a13" x3="-3.287585" y3="-0.068796" z3="0.031211">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a14" x3="-2.054148" y3="-2.097044" z3="-0.980087">
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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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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </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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                                 <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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                                 <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 elementType="H" id="a44" x3="-5.312441" y3="-2.0696" z3="-1.892367">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
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</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.169164 2.580287 0.000000 2.859146 4.527867 1.371074 6.665957 3.511340 3.053686 2.346168 5.048467 8.513156 2.888766 4.207996 3.688848 1.358555 1.519711 0.000000 3.963484 4.357795 7.516610 1.230013 6.886438 7.683684 4.385082 1.338670 2.422739 3.515911 2.425938 3.731054 5.717771 5.681827 6.174711 0.000000 4.791120 5.385353 8.450567 2.391969 8.099144 8.628498 5.569214 2.445052 1.523861 4.780608 3.806008 4.909164 6.805633 6.603786 7.173304 1.544814 0.000000 4.535861 6.321201 8.377066 3.257185 8.734282 8.995408 6.016793 3.260076 2.498951 5.081249 4.534849 5.670581 7.097618 6.368083 7.184646 2.555520 1.517637 0.000000 4.778829 3.293850 3.043138 7.284846 1.232898 1.260529 2.498183 5.462013 9.060575 3.894555 4.469230 3.158054 1.560379 4.068326 2.646466 6.748384 7.828868 8.296894 0.000000 4.536211 7.103468 8.555019 3.298807 9.202625 9.569559 6.403233 3.944542 3.137701 5.209384 4.928099 6.267978 7.459989 6.315551 7.369717 3.097600 2.606436 1.514293 8.804412 0.000000 4.889854 6.719028 8.451355 4.487546 9.100792 9.046273 6.443978 3.960655 3.495353 5.696964 5.271199 6.156544 7.362637 6.613763 7.378619 3.596601 2.450770 1.339009 8.514267 2.513249 0.000000 5.328103 7.889378 8.749097 5.684462 9.987261 9.698425 7.297388 5.195641 4.806334 6.506029 6.377021 7.237633 8.040215 6.892520 7.817813 4.898566 3.877965 2.509288 9.279663 3.013076 1.500519 0.000000 4.966534 8.197183 8.831076 4.760053 10.066434 10.172412 7.237935 5.143019 4.498815 6.055056 6.066436 7.308289 8.109278 6.580474 7.788119 4.497405 3.916665 2.507635 9.530350 1.509305 2.831947 2.500584 0.000000 5.290099 8.503587 8.899056 5.670193 10.381358 10.213962 7.592930 5.610503 5.119297 6.576631 6.631005 7.687411 8.338657 6.816383 7.964566 5.158133 4.363660 2.846297 9.716205 2.514396 2.502951 1.506113 1.332466 0.000000 4.775722 6.706140 1.432253 8.757569 4.756959 4.015018 4.581940 7.358020 10.734921 4.995818 6.432524 5.938485 3.420528 2.945925 2.384200 8.401674 9.419610 9.281472 4.044582 9.257871 9.447181 9.661133 9.461224 9.621110 0.000000 3.335824 3.126710 6.252589 3.168252 5.719619 6.094370 3.303765 1.009396 3.916656 3.016694 2.119130 2.635579 4.451251 4.842847 5.008608 2.035408 2.561083 3.246843 5.348016 4.214926 3.605277 4.830838 5.259335 5.485881 7.370205 0.000000 6.845850 7.185930 10.582211 3.631563 10.061093 10.691359 7.633352 4.462343 1.024976 6.816312 5.740523 6.857575 8.909009 8.680553 9.300043 3.352641 2.134816 2.742187 9.875324 3.463066 3.462953 4.670564 4.614049 5.076552 11.527236 4.604679 0.000000 6.544846 6.104230 10.072717 2.713987 9.015528 9.921926 6.806365 3.710597 1.025587 6.084633 4.790182 5.869479 8.164740 8.294293 8.739817 2.620370 2.123881 3.397916 9.001341 4.079738 4.335781 5.722024 5.487488 6.111147 11.004167 4.059336 1.647505 0.000000 6.129460 6.824448 9.971259 2.368772 9.445685 10.295819 6.969404 3.937918 1.026536 5.954898 4.962978 6.307708 8.296367 7.929848 8.642476 2.614534 2.118729 2.748522 9.358325 2.850881 3.937427 5.085007 4.244110 5.094492 10.765655 4.426407 1.670459 1.640739 0.000000 2.407694 4.006793 4.432139 4.104174 4.307844 5.309781 2.114014 3.399608 6.467184 1.087812 2.236640 2.838697 2.969053 2.800384 3.151417 4.107830 5.479459 5.760789 4.242431 5.645391 6.503381 7.257186 6.475500 7.140049 4.874928 3.998225 7.406597 6.606489 6.345182 0.000000 3.755604 3.051346 6.335442 2.441150 4.922182 6.265054 2.882161 2.044893 4.736473 2.242245 1.082319 2.263021 4.264970 4.867268 4.985984 2.518525 4.040404 4.918131 5.114088 5.150504 5.844993 7.005701 6.411053 7.142351 7.064479 2.926994 5.731489 4.582985 4.746470 2.457101 0.000000 2.372766 6.021135 2.498806 6.816082 5.608376 4.943802 3.801005 5.448753 8.422868 3.587967 5.002955 5.026302 3.336050 1.088297 2.116880 6.317432 7.048029 6.613947 4.713224 6.560033 6.674254 6.731976 6.590622 6.650167 2.997098 5.374509 9.099381 8.885350 8.459821 3.846629 5.811916 0.000000 2.424401 5.843933 2.883351 6.282644 5.181379 5.196179 3.449730 5.313520 8.314592 2.965707 4.524662 4.733153 3.197199 1.089902 2.187682 6.079700 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3.952561 4.086241 4.299726 3.112644 4.668963 4.384890 5.878032 5.693458 3.839180 1.723223 0.000000 5.289048 6.426606 8.556691 4.877175 8.963259 8.829832 6.470740 4.009487 3.699425 5.945282 5.376153 6.043944 7.364398 6.945359 7.512099 3.831588 2.625438 2.102766 8.364649 3.496220 1.084547 2.202255 3.915853 3.482053 9.667636 3.439573 3.596050 4.368247 4.371444 6.854625 6.013580 7.014548 7.689445 2.227562 4.160044 4.134450 0.000000 5.074858 7.757154 8.135832 6.221629 9.649085 9.130905 7.052777 5.360712 5.604603 6.404922 6.442537 7.115634 7.627833 6.457788 7.323268 5.332113 4.478398 3.231370 8.836486 3.794384 2.130880 1.095975 3.237705 2.155075 9.082290 4.860893 5.550267 6.455146 5.941997 7.211349 7.202021 6.166625 7.153949 4.495256 4.705282 4.368416 2.517798 0.000000 6.407805 8.706141 9.743813 6.474380 10.928570 10.591147 8.284857 6.059088 5.199738 7.543256 7.316465 8.142551 9.030422 7.956919 8.840912 5.689434 4.477142 3.219019 10.213684 3.788523 2.129873 1.097730 3.226093 2.158158 10.688027 5.643043 4.848738 6.105305 5.542862 8.316371 7.922256 7.762498 8.585770 4.491697 4.374324 4.691721 2.524502 1.721984 0.000000 5.394414 8.916035 9.204250 5.239772 10.596956 10.763263 7.779607 5.875556 5.216200 6.500143 6.644276 7.953005 8.615577 6.878768 8.196048 5.189789 4.786104 3.482469 10.091715 2.200614 3.914220 3.485277 1.083074 2.100456 9.686604 6.106868 5.365276 6.185259 4.779517 6.761551 6.895972 6.877566 6.980857 5.615072 2.508462 2.543219 4.998435 4.145712 4.130655 0.000000 5.922152 9.421329 9.315318 6.689026 11.131660 10.828848 8.368480 6.607071 6.173738 7.360911 7.560324 8.575878 8.999771 7.277925 8.492486 6.208697 5.446200 3.929021 10.404067 3.494456 3.482801 2.211226 2.098498 1.083223 9.961458 6.457677 6.082784 7.174493 6.110926 7.881786 8.097515 6.973159 7.651196 5.896131 4.130948 4.125748 4.375834 2.556789 2.569761 2.427541 0.000000 5.705835 7.480954 2.007817 9.781446 5.355581 4.275754 5.486124 8.290138 11.685135 6.006839 7.408017 6.807683 4.220023 3.884419 3.252665 9.370729 10.331157 10.156260 4.590351 10.176337 10.226325 10.367377 10.304499 10.371124 1.085261 8.223566 12.449588 11.962472 11.752707 5.941927 8.078513 3.729777 3.913252 10.499671 11.104294 9.400635 10.403060 9.709121 11.361983 10.539303 10.649542 0.000000 4.503204 7.187287 2.104153 8.600678 5.562380 4.943516 4.902967 7.376023 10.569133 5.003669 6.529743 6.286994 3.951661 2.674700 2.722680 8.302101 9.275541 8.992747 4.861022 8.817978 9.177314 9.271628 8.899855 9.084043 1.091677 7.439667 11.342527 10.922198 10.524204 4.810118 7.139071 2.560197 2.393987 9.594913 9.707442 7.992561 9.509285 8.717768 10.310253 9.029821 9.349732 1.761631 0.000000 5.121384 6.591822 2.095716 8.728104 4.337065 4.056157 4.534006 7.458085 10.872522 4.982623 6.370365 5.851167 3.435609 3.383709 2.705652 8.486311 9.636260 9.629294 3.892110 9.570452 9.923340 10.255634 9.902160 10.184847 1.091426 7.582237 11.723432 11.064622 10.862042 4.683226 6.866307 3.726697 3.131082 9.897620 10.395653 8.681403 10.150844 9.758780 11.306176 10.099863 10.592028 1.785072 1.784768 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3558789 0.1121445 0.0948360</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.344733" y3="-1.299909" z3="-0.660827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-1.861567" y3="2.70724" z3="1.046722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-4.251336" y3="-2.205757" z3="-0.047027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.389362" y3="2.12133" z3="-1.498582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-4.784901" y3="1.732059" z3="0.01193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-5.071929" y3="0.084987" z3="1.551039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.115415" y3="0.714345" z3="-0.25195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="0.948982" y3="1.466436" z3="0.163832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.47989" y3="2.312677" z3="0.095845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-0.995766" y3="0.345183" z3="-1.111744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-0.263555" y3="1.625112" z3="-0.618427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.542115" y3="1.868036" z3="0.233296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-3.247686" y3="-0.077265" z3="-0.001969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-1.980844" y3="-2.111056" z3="-0.924065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-3.172554" y3="-1.388767" z3="-0.318365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.179218" y3="1.714629" z3="-0.355632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.365743" y3="1.412024" z3="0.57828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="3.773241" y3="-0.042611" z3="0.520719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-4.486019" y3="0.635371" z3="0.591622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="4.04988" y3="-0.656576" z3="-0.834852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="3.831351" y3="-0.746745" z3="1.660272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="4.19235" y3="-2.202531" z3="1.728161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="4.416506" y3="-2.115805" z3="-0.757058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="4.473557" y3="-2.808708" z3="0.38142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-4.854058" y3="-2.83856" z3="-1.179563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="0.873209" y3="1.146749" z3="1.122643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.329985" y3="2.168738" z3="0.646866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="4.217178" y3="3.300982" z3="0.150923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="4.679756" y3="2.12041" z3="-0.889622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-1.262241" y3="0.362717" z3="-2.177457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="-0.079684" y3="2.355558" z3="-1.414258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="-1.907546" y3="-3.107635" z3="-0.466006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="-2.111079" y3="-2.255261" z3="-2.005062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.161442" y3="1.702056" z3="1.614896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="4.853946" y3="-0.110684" z3="-1.359464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="3.165491" y3="-0.538044" z3="-1.482086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="3.609377" y3="-0.252232" z3="2.607139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="3.38898" y3="-2.75768" z3="2.242674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="5.072608" y3="-2.319779" z3="2.38341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="4.636481" y3="-2.609158" z3="-1.704789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="4.738915" y3="-3.866578" z3="0.358553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-5.699261" y3="-3.4313" z3="-0.808836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a43" x3="-4.15337" y3="-3.503229" z3="-1.705635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="H" id="a44" x3="-5.22379" y3="-2.07977" z3="-1.883966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3447,-1.2999,-.6608;-1.8616,2.7072,1.0467;-4.2513,-2.2058,-.047;2.3894,2.1213,-1.4986;-4.7849,1.7321,.0119;-5.0719,.085,1.551;-2.1154,.7143,-.252;.949,1.4664,.1638;4.4799,2.3127,.0958;-.9958,.3452,-1.1117;-.2636,1.6251,-.6184;-1.5421,1.868,.2333;-3.2477,-.0773,-.002;-1.9808,-2.1111,-.9241;-3.1726,-1.3888,-.3184;2.1792,1.7146,-.3556;3.3657,1.412,.5783;3.7732,-.0426,.5207;-4.486,.6354,.5916;4.0499,-.6566,-.8349;3.8314,-.7467,1.6603;4.1924,-2.2025,1.7282;4.4165,-2.1158,-.7571;4.4736,-2.8087,.3814;-4.8541,-2.8386,-1.1796;.8732,1.1467,1.1226;5.33,2.1687,.6469;4.2172,3.301,.1509;4.6798,2.1204,-.8896;-1.2622,.3627,-2.1775;-.0797,2.3556,-1.4143;-1.9075,-3.1076,-.466;-2.1111,-2.2553,-2.0051;3.1614,1.7021,1.6149;4.8539,-.1107,-1.3595;3.1655,-.538,-1.4821;3.6094,-.2522,2.6071;3.389,-2.7577,2.2427;5.0726,-2.3198,2.3834;4.6365,-2.6092,-1.7048;4.7389,-3.8666,.3586;-5.6993,-3.4313,-.8088;-4.1534,-3.5032,-1.7056;-5.2238,-2.0798,-1.884;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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9.574369 11.148270 9.876098 10.367115 1.791259 1.789926 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3558874 0.1136453 0.0958324</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.342152" y3="-1.325255" z3="-0.614419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-1.854464" y3="2.606821" z3="1.168662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-4.270232" y3="-2.214911" z3="-0.100989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.36198" y3="2.212617" z3="-1.447622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-4.772362" y3="1.711683" z3="-0.088222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-5.08865" y3="0.14308" z3="1.519318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.111712" y3="0.693548" z3="-0.237301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="0.97225" y3="1.459306" z3="0.208673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.509792" y3="2.317002" z3="0.04143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-0.972035" y3="0.32941" z3="-1.070658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-0.250548" y3="1.608768" z3="-0.550656">
                              <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>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-1.980378" y3="-2.124203" z3="-0.918224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-3.182736" y3="-1.40038" z3="-0.336595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.180103" y3="1.761421" z3="-0.317404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.394193" y3="1.438123" z3="0.574689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="3.775371" y3="-0.0256" z3="0.518091">
                              <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>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="3.892846" y3="-0.704596" z3="1.6678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="4.231307" y3="-2.164347" z3="1.748938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="4.301053" y3="-2.136708" z3="-0.747755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="4.418703" y3="-2.804027" z3="0.400984">
                              <property dictRef="g:atomicType">
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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 elementType="H" id="a33" x3="-2.084083" y3="-2.278258" z3="-1.998079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a34" x3="3.238301" y3="1.742638" z3="1.611729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="4.739425" y3="-0.15824" z3="-1.420443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a36" x3="3.044287" y3="-0.546977" z3="-1.441369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a37" x3="3.739043" y3="-0.188055" z3="2.613945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a38" x3="3.447661" y3="-2.68812" z3="2.319236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a39" x3="5.139166" y3="-2.289196" z3="2.360687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="4.451491" y3="-2.651279" z3="-1.694756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="4.664615" y3="-3.864023" z3="0.389453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-5.702725" y3="-3.415107" z3="-0.897171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="H" id="a43" x3="-4.142934" y3="-3.528922" z3="-1.745482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="-5.180137" y3="-2.091396" z3="-1.978899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3422,-1.3253,-.6144;-1.8545,2.6068,1.1687;-4.2702,-2.2149,-.101;2.362,2.2126,-1.4476;-4.7724,1.7117,-.0882;-5.0887,.1431,1.5193;-2.1117,.6935,-.2373;.9722,1.4593,.2087;4.5098,2.317,.0414;-.972,.3294,-1.0707;-.2505,1.6088,-.5507;-1.5278,1.8116,.3136;-3.2569,-.0903,-.0113;-1.9804,-2.1242,-.9182;-3.1827,-1.4004,-.3366;2.1801,1.7614,-.3174;3.3942,1.4381,.5747;3.7754,-.0256,.5181;-4.4978,.6551,.5405;3.9568,-.6728,-.839;3.8928,-.7046,1.6678;4.2313,-2.1643,1.7489;4.3011,-2.1367,-.7478;4.4187,-2.804,.401;-4.8431,-2.8425,-1.2534;.9199,1.0976,1.1525;5.3897,2.1383,.5327;4.2833,3.3111,.141;4.6372,2.1505,-.9615;-1.211,.3459,-2.1392;-.0819,2.3547,-1.3296;-1.9167,-3.113,-.4511;-2.0841,-2.2783,-1.9981;3.2383,1.7426,1.6117;4.7394,-.1582,-1.4204;3.0443,-.547,-1.4414;3.739,-.1881,2.6139;3.4477,-2.6881,2.3192;5.1392,-2.2892,2.3607;4.4515,-2.6513,-1.6948;4.6646,-3.864,.3895;-5.7027,-3.4151,-.8972;-4.1429,-3.5289,-1.7455;-5.1801,-2.0914,-1.9789;</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.distmat">
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9.657585 11.196390 9.652070 10.279613 1.787579 1.787947 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3566487 0.1139272 0.0960147</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.424313" y3="-1.391827" z3="-0.616881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-1.829687" y3="2.508201" z3="1.213629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-4.382365" y3="-2.168118" z3="-0.10971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.342762" y3="2.27344" z3="-1.403402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-4.793739" y3="1.72743" z3="-0.212704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-5.094394" y3="0.291778" z3="1.51489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.141813" y3="0.677902" z3="-0.278777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="0.981369" y3="1.358266" z3="0.190821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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10.339177 9.866020 11.390980 9.833632 10.519514 1.784781 1.786305 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3607307 0.1109567 0.0941307</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="O" id="a2" x3="-1.817192" y3="2.403037" z3="1.263946">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.346426" y3="2.39736" z3="-1.337648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-4.823352" y3="1.668015" z3="-0.364159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O" id="a6" x3="-5.034713" y3="0.388051" z3="1.495012">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.12813" y3="0.675412" z3="-0.334656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="1.021691" y3="1.329826" z3="0.190569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.533059" y3="2.359646" z3="0.080227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-0.969091" y3="0.266651" z3="-1.117362">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-0.211356" y3="1.502095" z3="-0.525172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a12" x3="-1.49094" y3="1.688802" z3="0.337626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a13" x3="-3.290246" y3="-0.07483" z3="-0.074466">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a14" x3="-2.069769" y3="-2.175063" z3="-0.882215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a15" x3="-3.258213" y3="-1.394255" z3="-0.354409">
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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="3.420068" y3="1.465089" z3="0.60258">
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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 elementType="C" id="a23" x3="4.283788" y3="-2.103731" z3="-0.756263">
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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>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
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</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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9.550832 0.000000 3.121919 3.242870 6.269409 3.169775 6.062677 6.072934 3.437002 1.011327 3.970347 2.996546 2.115860 2.742596 4.535839 4.716623 5.012442 2.040814 2.539305 2.958443 5.563355 3.784088 3.391059 4.501221 4.755519 5.030984 7.352062 0.000000 6.876916 7.323451 10.703959 3.579675 10.307799 10.667859 7.735459 4.489454 1.023528 6.833101 5.762589 6.948584 9.005182 8.718568 9.392715 3.332474 2.117799 2.628814 10.050376 3.324745 3.332331 4.519521 4.465812 4.911822 11.595718 4.651773 0.000000 6.819516 6.342714 10.363116 2.833773 9.397175 9.940368 7.079115 3.926141 1.024267 6.356728 5.038467 6.110819 8.418086 8.584337 9.023781 2.748610 2.114343 3.382885 9.281418 4.175883 4.223232 5.624188 5.551381 6.095577 11.301889 4.268856 1.659255 0.000000 6.218960 6.700634 10.016485 2.197099 9.376804 10.049531 6.878821 3.814394 1.027113 5.873014 4.818858 6.173816 8.221806 8.000791 8.654777 2.477561 2.102011 2.888053 9.273265 3.074639 4.056241 5.251752 4.492120 5.315766 10.793677 4.327300 1.687105 1.638365 0.000000 2.430425 4.118640 4.558906 4.171615 4.344179 5.366692 2.144814 3.388000 6.458303 1.090702 2.271931 2.922964 3.040072 2.928504 3.263818 4.149558 5.480544 5.648012 4.292064 5.333739 6.494335 7.159772 6.092868 6.879194 4.996270 3.941925 7.303950 6.828388 6.155713 0.000000 3.766397 3.084823 6.301950 2.414560 4.883321 5.995173 2.777664 2.054963 4.792768 2.213763 1.088964 2.230604 4.170143 4.902202 4.954869 2.515595 4.039867 4.835286 5.004251 4.973181 5.817561 6.922021 6.196820 6.983130 7.062278 2.956032 5.769428 4.871373 4.585353 2.458591 0.000000 2.374356 5.775373 2.563223 7.118059 5.558761 4.991796 3.811834 5.433277 8.566909 3.640931 4.981714 4.903315 3.323840 1.092830 2.133345 6.505619 7.192860 6.675132 4.669800 6.479303 6.810928 6.776333 6.404534 6.544719 3.065382 5.185692 9.126064 9.140609 8.568837 3.968716 5.831466 0.000000 2.422542 5.780986 2.893257 6.605334 5.103866 5.275161 3.464758 5.344630 8.457374 3.029119 4.581144 4.724346 3.185118 1.093976 2.176144 6.286505 7.249641 6.887906 4.571432 6.443894 7.346192 7.481883 6.563793 7.040658 2.900753 5.428542 9.121742 9.009378 8.262070 2.861898 5.165415 1.761029 0.000000 5.340707 5.131404 8.764444 3.177838 8.328471 8.409011 5.840172 2.700822 2.099382 5.264745 4.098958 4.926571 7.015337 7.089434 7.511366 2.182799 1.089622 2.147652 7.939381 3.511839 2.540889 4.038559 4.660946 4.850969 9.831107 2.507119 2.523203 2.306116 2.936412 6.022450 4.449010 7.477186 7.715913 0.000000 5.340481 7.492588 9.403873 3.450709 9.751454 10.180099 6.964125 4.275713 2.908900 5.694079 5.254071 6.690615 8.107481 7.098513 8.133761 3.377691 2.879153 2.162838 9.441270 1.101025 3.232620 3.770914 2.134759 3.217023 10.020127 4.557352 2.940850 3.909010 2.553772 5.905664 5.341185 7.448885 7.250795 3.877825 0.000000 3.628902 6.239685 7.682579 2.984683 8.196454 8.598828 5.380495 3.146627 3.576672 4.063486 3.899522 5.304864 6.453437 5.369451 6.415758 2.719959 2.851200 2.159264 7.842950 1.100380 3.241953 3.784094 2.141837 3.230834 8.283067 3.451319 3.977855 4.459922 3.289673 4.293417 4.154966 5.771570 5.528934 3.811583 1.739413 0.000000 5.508746 6.390045 8.926692 4.957795 9.379259 8.999824 6.747079 4.036862 3.639366 6.138478 5.422119 6.120442 7.659791 7.193781 7.831354 3.884267 2.633395 2.101482 8.726975 3.493281 1.087391 2.210348 3.924288 3.490033 9.995651 3.410393 3.494290 4.176132 4.426262 6.970773 6.055877 7.254863 7.901401 2.243873 4.138564 4.144216 0.000000 5.104921 7.468373 8.338408 6.365476 9.823231 9.169244 7.123347 5.194771 5.579575 6.411859 6.308111 6.964615 7.719781 6.516791 7.451738 5.352842 4.470475 3.217655 8.981921 3.773398 2.128189 1.100400 3.222843 2.150247 9.243701 4.503525 5.410624 6.344295 6.080273 7.164360 7.114383 6.236010 7.170238 4.479081 4.676765 4.353885 2.529239 0.000000 6.438553 8.542975 9.947105 6.600365 11.152508 10.665335 8.384576 5.950233 5.183710 7.553006 7.226066 8.070811 9.147771 8.003553 8.974211 5.719452 4.495492 3.232218 10.405950 3.784805 2.133945 1.100093 3.233453 2.153975 10.827910 5.402030 4.709802 5.975055 5.721841 8.233785 7.867660 7.816659 8.570203 4.542200 4.351577 4.696366 2.535770 1.734919 0.000000 5.074128 8.516974 8.926033 5.427221 10.247843 10.395899 7.428806 5.524120 5.290544 6.112666 6.286732 7.568890 8.251430 6.525196 7.860669 5.153500 4.789679 3.496113 9.749201 2.209027 3.922831 3.484354 1.086000 2.100470 9.345374 5.563174 5.231862 6.302866 5.055442 6.256011 6.634179 6.572796 6.560481 5.625431 2.531376 2.534757 5.009958 4.127885 4.138362 0.000000 5.754008 9.072756 9.265050 6.872210 11.035050 10.685454 8.223857 6.345364 6.191845 7.162148 7.312556 8.304496 8.855389 7.098100 8.371422 6.211841 5.450702 3.937342 10.302234 3.489941 3.489882 2.216240 2.098450 1.086141 9.848515 5.988142 5.913507 7.158315 6.342246 7.593454 7.926960 6.819514 7.404124 5.911060 4.113031 4.128454 4.389487 2.566094 2.563781 2.420257 0.000000 5.778882 7.307341 2.025098 9.997336 5.084465 4.458122 5.474162 8.363259 11.874727 6.054097 7.418493 6.737554 4.196107 3.959010 3.267689 9.561055 10.540200 10.312060 4.436780 10.157047 10.519933 10.608054 10.224400 10.430613 1.089600 8.246191 12.578219 12.276623 11.821760 6.056425 8.048239 3.887053 3.955407 10.734759 11.048941 9.315125 10.826730 10.006186 11.637361 10.312786 10.681804 0.000000 4.578878 7.119352 2.107536 8.958463 5.457435 5.131418 4.974415 7.480599 10.790776 5.132722 6.634935 6.310153 3.992523 2.748622 2.759547 8.566301 9.498031 9.119785 4.812120 8.782939 9.387030 9.380607 8.748841 9.024772 1.094980 7.415987 11.446608 11.299360 10.666662 5.034108 7.261567 2.638957 2.474008 9.827009 9.649039 7.932579 9.836438 8.861415 10.426859 8.734661 9.230668 1.774817 0.000000 5.019711 6.527469 2.096470 8.791109 4.156441 4.342626 4.466805 7.426956 10.890605 4.913748 6.320227 5.802632 3.403299 3.308348 2.651667 8.531650 9.672192 9.565542 3.824679 9.299463 9.988081 10.230992 9.536302 9.955751 1.095833 7.512042 11.662473 11.267371 10.722664 4.681855 6.778319 3.707913 3.014257 9.980726 10.086074 8.352944 10.366342 9.794674 11.308828 9.571478 10.318261 1.783285 1.785641 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3618708 0.1120285 0.0948182</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.437902" y3="-1.413611" z3="-0.608174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-1.814531" y3="2.435192" z3="1.225939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-4.401885" y3="-2.146648" z3="-0.096679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.350107" y3="2.389696" z3="-1.34002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-4.832725" y3="1.704873" z3="-0.316922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-5.045872" y3="0.369777" z3="1.504045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.141917" y3="0.681397" z3="-0.34608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="1.011667" y3="1.305931" z3="0.168779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.514296" y3="2.361781" z3="0.096079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-0.986978" y3="0.261547" z3="-1.12983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-0.218595" y3="1.494507" z3="-0.548865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.496135" y3="1.700053" z3="0.314234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-3.306063" y3="-0.064847" z3="-0.081464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-2.098742" y3="-2.171616" z3="-0.895606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-3.280031" y3="-1.384776" z3="-0.360667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.192995" y3="1.776474" z3="-0.286143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.410656" y3="1.448985" z3="0.603532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="3.816078" y3="-0.006524" z3="0.53602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-4.525427" y3="0.7443" z3="0.43041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="3.990285" y3="-0.639534" z3="-0.828756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="3.989596" y3="-0.682837" z3="1.680294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="4.363103" y3="-2.134026" z3="1.747141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="4.363782" y3="-2.097013" z3="-0.751909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="4.532395" y3="-2.763029" z3="0.391352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-4.978349" y3="-2.813353" z3="-1.226225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="0.989796" y3="0.799104" z3="1.0442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.433682" y3="2.055334" z3="0.425221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="4.368626" y3="3.325826" z3="0.409527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="4.490048" y3="2.388638" z3="-0.930757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-1.162397" y3="0.269075" z3="-2.207194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="-0.061251" y3="2.268306" z3="-1.300855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="-2.061465" y3="-3.135732" z3="-0.379942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="-2.197285" y3="-2.379354" z3="-1.965979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.228241" y3="1.73912" z3="1.63885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="4.75708" y3="-0.10305" z3="-1.409149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="3.069696" y3="-0.525665" z3="-1.420751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="3.848278" y3="-0.172881" z3="2.630954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="3.599747" y3="-2.674315" z3="2.327908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="5.282347" y3="-2.245318" z3="2.342074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="4.497153" y3="-2.605481" z3="-1.703202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="4.803901" y3="-3.815324" z3="0.370139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-5.902944" y3="-3.269752" z3="-0.870087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="-4.325913" y3="-3.60115" z3="-1.619548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="-5.209151" y3="-2.103084" z3="-2.028894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
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                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
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                           <atom elementType="H" id="a30" x3="-1.16355" y3="0.267864" z3="-2.239203">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="-0.036196" y3="2.265673" z3="-1.360271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="-2.039061" y3="-3.128556" z3="-0.382226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="-2.190809" y3="-2.372191" z3="-1.967778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.192151" y3="1.716285" z3="1.651384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="4.773339" y3="-0.090954" z3="-1.398956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="3.086248" y3="-0.513472" z3="-1.432089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="3.794989" y3="-0.205369" z3="2.631042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="3.556198" y3="-2.70483" z3="2.297474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="5.238293" y3="-2.272288" z3="2.340029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="4.521959" y3="-2.589686" z3="-1.719005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="4.787485" y3="-3.82359" z3="0.345279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-5.873955" y3="-3.296658" z3="-0.797822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="-4.303766" y3="-3.619968" z3="-1.566778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="-5.208742" y3="-2.135609" z3="-1.979466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4252,-1.3967,-.6272;-1.8157,2.5058,1.1361;-4.3719,-2.1478,-.0601;2.3712,2.4011,-1.3381;-4.8324,1.7156,-.2776;-5.0192,.3494,1.5216;-2.1412,.6994,-.3823;1.0043,1.3118,.1403;4.5066,2.3658,.1435;-.9855,.2693,-1.1617;-.2139,1.5068,-.5971;-1.5004,1.7461,.245;-3.2937,-.0565,-.0886;-2.0831,-2.1642,-.898;-3.26,-1.3805,-.3497;2.1964,1.7751,-.2947;3.3981,1.441,.6161;3.8067,-.0135,.5381;-4.5094,.7419,.4484;4.0005,-.6326,-.8314;3.9543,-.7044,1.6772;4.3267,-2.1566,1.7337;4.3721,-2.0911,-.7645;4.5181,-2.7705,.3739;-4.9588,-2.8344,-1.1721;.9671,.8005,1.013;5.4289,2.0346,.4386;4.3802,3.3137,.5097;4.4625,2.4457,-.8809;-1.1636,.2679,-2.2392;-.0362,2.2657,-1.3603;-2.0391,-3.1286,-.3822;-2.1908,-2.3722,-1.9678;3.1922,1.7163,1.6514;4.7733,-.091,-1.399;3.0862,-.5135,-1.4321;3.795,-.2054,2.631;3.5562,-2.7048,2.2975;5.2383,-2.2723,2.34;4.522,-2.5897,-1.719;4.7875,-3.8236,.3453;-5.874,-3.2967,-.7978;-4.3038,-3.62,-1.5668;-5.2087,-2.1356,-1.9795;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.115405 2.561863 0.000000 2.848445 4.404213 1.381597 6.854817 3.473270 3.096644 2.361978 5.066866 8.637033 2.924886 4.204384 3.636725 1.349925 1.516578 0.000000 4.128435 4.321839 7.654212 1.229235 7.029061 7.576081 4.469870 1.350955 2.424411 3.625400 2.443934 3.736088 5.791255 5.847779 6.303483 0.000000 4.920958 5.346783 8.585419 2.407253 8.283404 8.535977 5.677193 2.444043 1.519001 4.873296 3.810802 4.921972 6.893410 6.733000 7.295503 1.544406 0.000000 4.602156 6.190007 8.473634 3.377918 8.848099 8.887987 6.060759 3.125396 2.511255 5.092548 4.445728 5.598851 7.128118 6.432515 7.252279 2.546688 1.512818 0.000000 4.734063 3.292403 2.937327 7.299821 1.256831 1.251243 2.510007 5.551587 9.166115 3.903038 4.486602 3.178650 1.550403 4.018127 2.588936 6.825488 7.940077 8.350793 0.000000 4.495843 6.895617 8.543323 3.480576 9.156491 9.373218 6.300555 3.701688 3.193201 5.077696 4.732118 6.089084 7.354555 6.273815 7.314870 3.056159 2.599608 1.515305 8.714692 0.000000 4.996853 6.625009 8.627059 4.608832 9.321082 9.036502 6.585328 3.889625 3.476101 5.779975 5.237790 6.148904 7.488004 6.723955 7.524036 3.623012 2.457223 1.340414 8.673782 2.509971 0.000000 5.360157 7.734613 8.881629 5.833654 10.145348 9.678416 7.380231 5.060324 4.797170 6.518245 6.282449 7.169515 8.111797 6.928984 7.905774 4.910272 3.879945 2.508549 9.387720 3.001399 1.500243 0.000000 4.849174 7.939317 8.772458 4.950960 9.972468 9.968897 7.096181 4.872434 4.550431 5.867942 5.831254 7.087239 7.959913 6.456924 7.676311 4.461188 3.915443 2.516514 9.400910 1.506594 2.838872 2.499446 0.000000 5.227408 8.278808 8.922377 5.855373 10.391457 10.100152 7.547134 5.391411 5.141495 6.472144 6.452126 7.525907 8.282782 6.749902 7.934458 5.147875 4.364678 2.852103 9.687046 2.508256 2.507079 1.504224 1.333725 0.000000 4.787264 6.612448 1.432646 9.009296 4.638813 4.170876 4.588083 7.380527 10.879642 5.041896 6.456865 5.911840 3.415151 2.965515 2.382439 8.556576 9.555883 9.365723 3.951962 9.232251 9.596788 9.753176 9.369321 9.602463 0.000000 3.075127 3.266088 6.192652 3.171893 6.011420 6.024822 3.408610 1.012093 3.966631 2.970521 2.117964 2.751808 4.483563 4.663154 4.947979 2.042326 2.545085 2.991901 5.505813 3.828474 3.410116 4.533280 4.807779 5.076489 7.287243 0.000000 6.868781 7.293389 10.667560 3.555325 10.291212 10.638449 7.730676 4.493193 1.023481 6.842628 5.761261 6.938008 8.985242 8.708986 9.369213 3.324784 2.123224 2.614573 10.022015 3.281296 3.348213 4.523024 4.425591 4.891097 11.584759 4.664826 0.000000 6.824372 6.279707 10.332064 2.878049 9.383258 9.907585 7.082294 3.942178 1.024029 6.391571 5.059178 6.091694 8.402672 8.588536 9.008177 2.789828 2.117234 3.376327 9.254319 4.185167 4.205840 5.605745 5.552971 6.087284 11.306847 4.268314 1.655572 0.000000 6.222385 6.594564 9.991020 2.141117 9.343016 10.003490 6.848881 3.779942 1.028395 5.873324 4.778128 6.108452 8.188256 8.006021 8.634796 2.434855 2.093647 2.913932 9.228474 3.113152 4.089620 5.294841 4.539219 5.365322 10.803967 4.302478 1.686449 1.641337 0.000000 2.432040 4.101997 4.569172 4.225794 4.405002 5.386683 2.142464 3.384012 6.498365 1.092124 2.265702 2.910301 3.044327 2.925682 3.268429 4.164414 5.507956 5.700498 4.317709 5.427778 6.517291 7.197551 6.195378 6.952830 5.016648 3.924308 7.331624 6.896868 6.183890 0.000000 3.755270 3.075121 6.321984 2.411349 4.947534 6.066944 2.800133 2.060176 4.786243 2.219453 1.090868 2.233993 4.197755 4.901797 4.970833 2.522031 4.047274 4.854487 5.059908 4.997503 5.828465 6.940017 6.226516 7.008056 7.090724 2.964078 5.758207 4.909158 4.527755 2.456560 0.000000 2.379876 5.839601 2.551016 7.137297 5.592804 4.960050 3.829312 5.408488 8.562096 3.641869 4.986351 4.944257 3.331307 1.094444 2.132456 6.480198 7.172179 6.687563 4.666128 6.550451 6.785084 6.778261 6.505758 6.610357 3.039004 5.140149 9.116049 9.138090 8.578536 3.968697 5.836587 0.000000 2.422033 5.793911 2.906304 6.632702 5.152142 5.251913 3.457002 5.312678 8.471169 3.013337 4.564370 4.725806 3.179620 1.095154 2.178243 6.264757 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9.769361 11.305629 9.744771 10.400879 1.785169 1.786789 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3595346 0.1116966 0.0943804</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.44099" y3="-1.410624" z3="-0.5938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-1.814587" y3="2.541386" z3="1.066035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-4.390636" y3="-2.126138" z3="-0.035215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.383053" y3="2.412246" z3="-1.322295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-4.831424" y3="1.740397" z3="-0.316788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-5.025066" y3="0.392148" z3="1.495202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.145962" y3="0.704747" z3="-0.417949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="1.00273" y3="1.295543" z3="0.123573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.49407" y3="2.376196" z3="0.192407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-0.983836" y3="0.2457" z3="-1.171971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-0.206983" y3="1.488603" z3="-0.628075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.498718" y3="1.756984" z3="0.197787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-3.301979" y3="-0.041162" z3="-0.109647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-2.100296" y3="-2.172257" z3="-0.86846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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9.711737 11.276112 9.988544 10.503830 1.786520 1.787929 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3616692 0.1107897 0.0929154</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.457284" y3="-1.431493" z3="-0.566625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-1.801568" y3="2.563431" z3="1.00221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-4.408392" y3="-2.107203" z3="-0.014728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.387877" y3="2.460765" z3="-1.281928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-4.820774" y3="1.766071" z3="-0.344193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-5.0208" y3="0.426523" z3="1.474158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.146954" y3="0.704745" z3="-0.455606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="1.007809" y3="1.269591" z3="0.104158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.48806" y3="2.383216" z3="0.223732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-0.978919" y3="0.215885" z3="-1.183182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-0.195426" y3="1.462072" z3="-0.659806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.489234" y3="1.757714" z3="0.153988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-3.306433" y3="-0.030424" z3="-0.13147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-2.119285" y3="-2.18249" z3="-0.850293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-3.288197" y3="-1.364857" z3="-0.336363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.199336" y3="1.781009" z3="-0.274301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.384918" y3="1.433908" z3="0.656404">
                              <property dictRef="g:atomicType">
                                 <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 elementType="C" id="a21" x3="3.935844" y3="-0.735969" z3="1.671061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a22" x3="4.333818" y3="-2.182509" z3="1.695384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a23" x3="4.439059" y3="-2.044416" z3="-0.797993">
                              <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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                                 <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>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="4.812832" y3="-0.017657" z3="-1.371457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="3.134987" y3="-0.474455" z3="-1.444871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="3.74441" y3="-0.266857" z3="2.634526">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a41" x3="4.853466" y3="-3.802538" z3="0.271784">
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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 elementType="H" id="a43" x3="-4.34186" y3="-3.651724" z3="-1.447163">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a44" x3="-5.228437" y3="-2.179608" z3="-1.938696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4573,-1.4315,-.5666;-1.8016,2.5634,1.0022;-4.4084,-2.1072,-.0147;2.3879,2.4608,-1.2819;-4.8208,1.7661,-.3442;-5.0208,.4265,1.4742;-2.147,.7047,-.4556;1.0078,1.2696,.1042;4.4881,2.3832,.2237;-.9789,.2159,-1.1832;-.1954,1.4621,-.6598;-1.4892,1.7577,.154;-3.3064,-.0304,-.1315;-2.1193,-2.1825,-.8503;-3.2882,-1.3649,-.3364;2.1993,1.781,-.2743;3.3849,1.4339,.6564;3.8083,-.0142,.5487;-4.5069,.7959,.3938;4.0425,-.5915,-.8325;3.9358,-.736,1.6711;4.3338,-2.1825,1.6954;4.4391,-2.0444,-.798;4.5662,-2.7546,.3238;-4.9931,-2.8416,-1.0962;.9626,.7164,.9513;5.4184,1.9703,.3253;4.4734,3.2502,.768;4.3072,2.6409,-.7606;-1.1316,.1729,-2.2645;.0119,2.19,-1.4461;-2.1023,-3.1369,-.3138;-2.21,-2.4096,-1.9182;3.1447,1.6777,1.6924;4.8128,-.0177,-1.3715;3.135,-.4745,-1.4449;3.7444,-.2669,2.6345;3.5647,-2.7622,2.2292;5.2373,-2.2955,2.3151;4.6228,-2.5132,-1.7623;4.8535,-3.8025,.2718;-5.9171,-3.277,-.7095;-4.3419,-3.6517,-1.4472;-5.2284,-2.1796,-1.9387;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.114699 2.560745 0.000000 2.841043 4.408321 1.381797 6.909941 3.485910 3.080413 2.366412 5.058660 8.650546 2.923801 4.202544 3.636916 1.350195 1.516246 0.000000 4.178906 4.271874 7.671222 1.230011 7.020474 7.551299 4.481234 1.350747 2.418460 3.657456 2.446472 3.713425 5.797861 5.889955 6.325610 0.000000 4.946599 5.319309 8.586359 2.409492 8.273144 8.505272 5.689451 2.445940 1.518326 4.889860 3.814717 4.910665 6.894867 6.756087 7.304049 1.546704 0.000000 4.631213 6.190341 8.497793 3.390309 8.855935 8.888406 6.081995 3.112629 2.512986 5.096077 4.435055 5.599938 7.147201 6.464928 7.277923 2.547313 1.512531 0.000000 4.720481 3.288278 2.933392 7.288158 1.258736 1.252072 2.509784 5.542546 9.135479 3.907659 4.488024 3.176258 1.549136 4.014889 2.585985 6.811008 7.921873 8.355968 0.000000 4.585196 6.890005 8.624562 3.500839 9.184412 9.407420 6.334912 3.681027 3.187930 5.097954 4.712387 6.090275 7.403544 6.363865 7.388018 3.055708 2.598319 1.515194 8.747548 0.000000 4.979013 6.652165 8.622554 4.619031 9.327369 9.033916 6.602939 3.879542 3.482674 5.762607 5.227975 6.160474 7.496499 6.716713 7.524096 3.624234 2.457929 1.340482 8.675091 2.509949 0.000000 5.351202 7.787644 8.908220 5.849022 10.176331 9.714158 7.413730 5.050875 4.799521 6.501047 6.272475 7.197860 8.145079 6.937075 7.930426 4.913771 3.880511 2.508527 9.419270 3.001040 1.500485 0.000000 4.939978 7.963568 8.882276 4.973751 10.023485 10.037786 7.144976 4.854895 4.544255 5.883182 5.813176 7.106836 8.030758 6.560006 7.770803 4.463686 3.914745 2.516638 9.461366 1.506487 2.839276 2.499415 0.000000 5.270612 8.324109 9.004327 5.875686 10.440253 10.166336 7.592209 5.376324 5.139385 6.468668 6.435942 7.553720 8.343113 6.811914 8.003719 5.150897 4.364604 2.852207 9.743326 2.508061 2.507468 1.504179 1.333775 0.000000 4.779346 6.618415 1.432049 9.089992 4.671824 4.157907 4.592094 7.372467 10.905627 5.046701 6.459832 5.915536 3.417337 2.958631 2.380065 8.589221 9.567769 9.389588 3.960845 9.315222 9.582107 9.757970 9.470445 9.664593 0.000000 2.988972 3.324882 6.144450 3.171950 6.018970 6.013242 3.413086 1.012754 3.966866 2.928529 2.119617 2.780590 4.467132 4.598683 4.905057 2.040786 2.543446 2.965405 5.498415 3.791799 3.386363 4.508034 4.771566 5.042604 7.233428 0.000000 6.847716 7.275838 10.644584 3.465247 10.263066 10.615069 7.710118 4.471368 1.022920 6.802877 5.722216 6.913021 8.962927 8.685860 9.346960 3.279897 2.128922 2.565200 9.994718 3.129898 3.366400 4.505432 4.282374 4.801102 11.557396 4.670930 0.000000 6.929034 6.316787 10.401976 3.029014 9.477418 9.930351 7.197630 4.046479 1.023806 6.537756 5.199437 6.177190 8.491033 8.694650 9.097316 2.901107 2.120450 3.338670 9.317118 4.184015 4.122416 5.513098 5.521495 6.021961 11.410513 4.333486 1.651444 0.000000 6.270773 6.358507 9.953025 1.997021 9.179261 9.844257 6.745222 3.676190 1.033439 5.831171 4.655489 5.934244 8.093172 8.035744 8.597467 2.327886 2.077344 3.002112 9.078793 3.244022 4.177823 5.412761 4.687344 5.509506 10.801197 4.221407 1.692259 1.653929 0.000000 2.431383 4.103028 4.582356 4.311175 4.453749 5.400737 2.141480 3.374939 6.531236 1.092890 2.261269 2.913517 3.053062 2.919509 3.276203 4.200218 5.524538 5.687863 4.341364 5.422710 6.480241 7.148379 6.172459 6.909048 5.036213 3.875904 7.269106 7.076849 6.158994 0.000000 3.756122 3.069580 6.328753 2.397017 4.974773 6.079920 2.801332 2.059678 4.781420 2.224349 1.091353 2.236170 4.203509 4.900516 4.975806 2.515027 4.045935 4.821868 5.074212 4.935441 5.803042 6.904099 6.160348 6.951510 7.105521 2.970317 5.693572 5.092324 4.373012 2.458789 0.000000 2.382918 5.857943 2.543152 7.241024 5.606214 4.940843 3.844475 5.409645 8.613539 3.641255 4.990597 4.954942 3.336623 1.094968 2.132325 6.533842 7.207134 6.740218 4.663617 6.671298 6.794344 6.809642 6.649616 6.709866 3.009284 5.083531 9.113298 9.230665 8.640850 3.962614 5.841814 0.000000 2.419818 5.781575 2.923609 6.727993 5.170078 5.239479 3.441259 5.289684 8.510181 2.991488 4.542239 4.709559 3.170959 1.095553 2.180860 6.301268 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9.748366 11.297822 9.858418 10.448200 1.785870 1.787386 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3602926 0.1113379 0.0936919</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.44513" y3="-1.40117" z3="-0.562942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-1.792035" y3="2.616848" z3="0.916578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-4.375407" y3="-2.096423" z3="0.021016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.39789" y3="2.543803" z3="-1.232875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-4.836203" y3="1.779608" z3="-0.330055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.981171" y3="0.423017" z3="1.481082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.149437" y3="0.733237" z3="-0.516793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="1.007739" y3="1.261291" z3="0.059679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.479606" y3="2.382435" z3="0.268712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-0.973577" y3="0.224185" z3="-1.219531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-0.18618" y3="1.470684" z3="-0.712711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.48418" y3="1.792454" z3="0.087651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-3.295477" y3="-0.011828" z3="-0.159188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-2.097898" y3="-2.16802" z3="-0.846529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-3.266958" y3="-1.350478" z3="-0.334649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.200777" y3="1.806753" z3="-0.268413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.371331" y3="1.428925" z3="0.673691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="3.782175" y3="-0.022455" z3="0.549966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-4.491456" y3="0.802759" z3="0.392054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="4.028728" y3="-0.592517" z3="-0.833598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="3.89391" y3="-0.755076" z3="1.667183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="4.296477" y3="-2.201011" z3="1.684347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="4.430289" y3="-2.044139" z3="-0.805873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="4.544651" y3="-2.762886" z3="0.311492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-4.957198" y3="-2.870595" z3="-1.033237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="0.96173" y3="0.657018" z3="0.872326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.389425" y3="1.92287" z3="0.183431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="4.589622" y3="3.146445" z3="0.941283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="4.186757" y3="2.805578" z3="-0.630433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-1.115157" y3="0.161306" z3="-2.302483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="0.03587" y3="2.187494" z3="-1.506977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="-2.079693" y3="-3.121186" z3="-0.305112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="-2.184889" y3="-2.399583" z3="-1.914787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.114166" y3="1.654225" z3="1.710789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="4.796315" y3="-0.011586" z3="-1.369368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="3.119699" y3="-0.484394" z3="-1.445806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="3.691852" y3="-0.292931" z3="2.632617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="3.527113" y3="-2.789636" z3="2.208824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="5.197931" y3="-2.311771" z3="2.308804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="4.626389" y3="-2.506631" z3="-1.771888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="4.834548" y3="-3.810834" z3="0.254326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a42" x3="-5.876958" y3="-3.305996" z3="-0.632222">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H" id="a43" x3="-4.296032" y3="-3.683324" z3="-1.363047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="H" id="a44" x3="-5.201954" y3="-2.235467" z3="-1.894334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4451,-1.4012,-.5629;-1.792,2.6168,.9166;-4.3754,-2.0964,.021;2.3979,2.5438,-1.2329;-4.8362,1.7796,-.3301;-4.9812,.423,1.4811;-2.1494,.7332,-.5168;1.0077,1.2613,.0597;4.4796,2.3824,.2687;-.9736,.2242,-1.2195;-.1862,1.4707,-.7127;-1.4842,1.7925,.0877;-3.2955,-.0118,-.1592;-2.0979,-2.168,-.8465;-3.267,-1.3505,-.3346;2.2008,1.8068,-.2684;3.3713,1.4289,.6737;3.7822,-.0225,.55;-4.4915,.8028,.3921;4.0287,-.5925,-.8336;3.8939,-.7551,1.6672;4.2965,-2.201,1.6843;4.4303,-2.0441,-.8059;4.5447,-2.7629,.3115;-4.9572,-2.8706,-1.0332;.9617,.657,.8723;5.3894,1.9229,.1834;4.5896,3.1464,.9413;4.1868,2.8056,-.6304;-1.1152,.1613,-2.3025;.0359,2.1875,-1.507;-2.0797,-3.1212,-.3051;-2.1849,-2.3996,-1.9148;3.1142,1.6542,1.7108;4.7963,-.0116,-1.3694;3.1197,-.4844,-1.4458;3.6919,-.2929,2.6326;3.5271,-2.7896,2.2088;5.1979,-2.3118,2.3088;4.6264,-2.5066,-1.7719;4.8345,-3.8108,.2543;-5.877,-3.306,-.6322;-4.296,-3.6833,-1.363;-5.202,-2.2355,-1.8943;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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9.661243 11.217388 9.832845 10.384117 1.787342 1.788645 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3575187 0.1123796 0.0941220</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.468744" y3="-1.441113" z3="-0.633015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-1.801452" y3="2.461228" z3="1.16608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-4.429818" y3="-2.136345" z3="-0.079551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.343359" y3="2.404642" z3="-1.319629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-4.803336" y3="1.742448" z3="-0.282943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-5.047416" y3="0.380671" z3="1.513448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.151711" y3="0.674913" z3="-0.366633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="1.002519" y3="1.272336" z3="0.144358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.495891" y3="2.367039" z3="0.1179">
                              <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="a11" x3="-0.220759" y3="1.466734" z3="-0.590144">
                              <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>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-2.140862" y3="-2.176008" z3="-0.915402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-3.30814" y3="-1.381818" z3="-0.359328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.181105" y3="1.76394" z3="-0.280899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.398197" y3="1.440327" z3="0.616036">
                              <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>
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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="a21" x3="3.995027" y3="-0.691281" z3="1.689726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="4.39696" y3="-2.134815" z3="1.753242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="4.447603" y3="-2.076044" z3="-0.7444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="4.604464" y3="-2.749328" z3="0.396282">
                              <property dictRef="g:atomicType">
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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 elementType="H" id="a33" x3="-2.247507" y3="-2.364324" z3="-1.987666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a34" x3="3.192767" y3="1.721799" z3="1.648158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a35" x3="4.803312" y3="-0.066845" z3="-1.382218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a36" x3="3.128284" y3="-0.532132" z3="-1.423041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a37" x3="3.824228" y3="-0.193742" z3="2.641413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a38" x3="3.638002" y3="-2.695997" z3="2.318637">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H" id="a39" x3="5.308623" y3="-2.229316" z3="2.362019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a40" x3="4.612141" y3="-2.571037" z3="-1.696986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a41" x3="4.896457" y3="-3.795239" z3="0.37201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="H" id="a42" x3="-5.942959" y3="-3.257057" z3="-0.822926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a43" x3="-4.387398" y3="-3.585222" z3="-1.610953">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a44" x3="-5.280008" y3="-2.08761" z3="-1.994921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4687,-1.4411,-.633;-1.8015,2.4612,1.1661;-4.4298,-2.1363,-.0796;2.3434,2.4046,-1.3196;-4.8033,1.7424,-.2829;-5.0474,.3807,1.5134;-2.1517,.6749,-.3666;1.0025,1.2723,.1444;4.4959,2.367,.1179;-1.0023,.2365,-1.1515;-.2208,1.4667,-.5901;-1.4952,1.7048,.2683;-3.3194,-.0599,-.0836;-2.1409,-2.176,-.9154;-3.3081,-1.3818,-.3593;2.1811,1.7639,-.2809;3.3982,1.4403,.616;3.8323,-.0079,.5479;-4.5188,.7655,.4469;4.0417,-.6273,-.8172;3.995,-.6913,1.6897;4.397,-2.1348,1.7532;4.4476,-2.076,-.7444;4.6045,-2.7493,.3963;-5.029,-2.799,-1.1998;.9705,.7445,1.0066;5.4247,2.0054,.3456;4.4067,3.3031,.5218;4.4031,2.4551,-.9074;-1.1826,.2405,-2.2276;-.0419,2.2262,-1.3498;-2.1107,-3.1471,-.4157;-2.2475,-2.3643,-1.9877;3.1928,1.7218,1.6482;4.8033,-.0668,-1.3822;3.1283,-.5321,-1.423;3.8242,-.1937,2.6414;3.638,-2.696,2.3186;5.3086,-2.2293,2.362;4.6121,-2.571,-1.697;4.8965,-3.7952,.372;-5.943,-3.2571,-.8229;-4.3874,-3.5852,-1.611;-5.28,-2.0876,-1.9949;</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.distmat">
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10.390834 9.925110 11.450856 9.908435 10.586727 1.783447 1.785224 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3618267 0.1100838 0.0934063</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.443193" y3="-1.426604" z3="-0.623329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-1.787152" y3="2.512666" z3="1.083489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-4.388315" y3="-2.134955" z3="-0.039443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.366477" y3="2.497746" z3="-1.27608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-4.809954" y3="1.743495" z3="-0.284279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-5.005783" y3="0.373282" z3="1.511763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.139639" y3="0.693883" z3="-0.419235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="1.016642" y3="1.269475" z3="0.105304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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9.778612 11.320675 9.821784 10.445068 1.785512 1.786989 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3588681 0.1116689 0.0941507</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.461024" y3="-1.441547" z3="-0.631201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O" id="a2" x3="-1.77792" y3="2.5154" z3="1.061172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-4.408218" y3="-2.122744" z3="-0.032604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.364173" y3="2.501528" z3="-1.265849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-4.800909" y3="1.76158" z3="-0.296223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-5.010748" y3="0.39806" z3="1.50325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.144079" y3="0.691094" z3="-0.432049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="1.015312" y3="1.2462" z3="0.090266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.49455" y3="2.382453" z3="0.182668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-0.989066" y3="0.221882" z3="-1.192673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-0.19924" y3="1.455658" z3="-0.655118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a12" x3="-1.478854" y3="1.732408" z3="0.186823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-3.303828" y3="-0.045088" z3="-0.114389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-2.131934" y3="-2.180505" z3="-0.903461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-3.292369" y3="-1.374282" z3="-0.351764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.19295" y3="1.788841" z3="-0.276051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.392425" y3="1.441552" z3="0.64047">
                              <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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                                 <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>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a23" x3="4.440946" y3="-2.060483" z3="-0.75966">
                              <property dictRef="g:atomicType">
                                 <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 elementType="H" id="a34" x3="3.159973" y3="1.702211" z3="1.673291">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a35" x3="4.784506" y3="-0.041451" z3="-1.380417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a36" x3="3.111581" y3="-0.518739" z3="-1.41723">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a37" x3="3.774244" y3="-0.224249" z3="2.646186">
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                           <atom elementType="H" id="a44" x3="-5.276601" y3="-2.138867" z3="-1.937578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.461,-1.4415,-.6312;-1.7779,2.5154,1.0612;-4.4082,-2.1227,-.0326;2.3642,2.5015,-1.2658;-4.8009,1.7616,-.2962;-5.0107,.3981,1.5032;-2.1441,.6911,-.432;1.0153,1.2462,.0903;4.4946,2.3825,.1827;-.9891,.2219,-1.1927;-.1992,1.4557,-.6551;-1.4789,1.7324,.1868;-3.3038,-.0451,-.1144;-2.1319,-2.1805,-.9035;-3.2924,-1.3743,-.3518;2.193,1.7888,-.2761;3.3924,1.4416,.6405;3.8119,-.0093,.5556;-4.4962,.7812,.4281;4.0297,-.6124,-.8168;3.954,-.7103,1.6893;4.3548,-2.1552,1.7362;4.4409,-2.0605,-.7597;4.5817,-2.75,.3734;-5.0141,-2.8254,-1.1236;.9824,.6629,.9174;5.4121,1.9315,.1718;4.5598,3.2091,.7819;4.2361,2.7025,-.7692;-1.1613,.2047,-2.2714;.0014,2.1994,-1.4265;-2.1068,-3.1469,-.3911;-2.2393,-2.3808,-1.9746;3.16,1.7022,1.6733;4.7845,-.0415,-1.3804;3.1116,-.5187,-1.4172;3.7742,-.2242,2.6462;3.5907,-2.727,2.2847;5.2613,-2.2555,2.3532;4.6192,-2.5436,-1.7172;4.8753,-3.7963,.3378;-5.9233,-3.2803,-.7267;-4.3674,-3.6184,-1.5171;-5.2766,-2.1389,-1.9376;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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9.712121 0.000000 2.985009 3.327432 6.141743 3.171185 6.010541 6.027534 3.405383 1.012652 3.978933 2.921221 2.120737 2.781249 4.465147 4.593418 4.902496 2.038994 2.547789 2.930667 5.501692 3.730901 3.363339 4.470502 4.710716 4.989825 7.231284 0.000000 6.820312 7.268337 10.626309 3.417879 10.225178 10.618888 7.681132 4.450666 1.022447 6.764631 5.691913 6.893884 8.941871 8.658998 9.325829 3.253326 2.130481 2.544562 9.978208 3.059488 3.377560 4.501855 4.212744 4.758883 11.533113 4.667754 0.000000 6.988171 6.381730 10.465094 3.084610 9.533170 10.000930 7.263373 4.110359 1.023075 6.603997 5.271472 6.245046 8.557478 8.756039 9.162416 2.956106 2.123000 3.311891 9.382557 4.176247 4.068407 5.452408 5.491732 5.973113 11.476323 4.393143 1.652492 0.000000 6.265378 6.289183 9.927217 1.947094 9.098169 9.796873 6.698215 3.637711 1.036951 5.799576 4.608673 5.875016 8.051615 8.025798 8.571588 2.291815 2.070965 3.047713 9.021010 3.321663 4.215512 5.467000 4.767364 5.581580 10.781875 4.194176 1.692016 1.663536 0.000000 2.427084 4.101858 4.579514 4.326086 4.424023 5.394779 2.141393 3.376305 6.538574 1.092487 2.258883 2.911587 3.050500 2.915949 3.274109 4.212056 5.544780 5.724494 4.329145 5.452448 6.533787 7.215045 6.229063 6.978983 5.034208 3.869544 7.222237 7.147001 6.134066 0.000000 3.755427 3.074849 6.330048 2.387371 4.952978 6.078714 2.804891 2.058466 4.776086 2.224083 1.090220 2.238830 4.205295 4.899883 4.977536 2.508962 4.042974 4.829779 5.067581 4.950238 5.813584 6.922253 6.188764 6.979596 7.106061 2.969385 5.648195 5.164832 4.314796 2.458550 0.000000 2.382062 5.854773 2.544392 7.256636 5.600001 4.958631 3.838343 5.410922 8.630179 3.638700 4.989137 4.953328 3.336229 1.094053 2.132877 6.546906 7.235944 6.765460 4.670099 6.652844 6.855551 6.874660 6.647462 6.743683 3.015358 5.076354 9.090719 9.285368 8.636535 3.957587 5.839482 0.000000 2.418493 5.779417 2.922718 6.747688 5.151539 5.243917 3.438771 5.292562 8.525659 2.991396 4.541066 4.708352 3.170060 1.094982 2.180761 6.317885 7.291439 6.974436 4.567822 6.615675 7.387282 7.569856 6.797352 7.223187 2.936246 5.292157 9.041444 9.223524 8.320053 2.816957 5.128345 1.764027 0.000000 5.320293 5.041702 8.649733 3.148134 8.201108 8.275893 5.795496 2.704346 2.113239 5.255440 4.094703 4.871265 6.930338 7.051200 7.429561 2.177745 1.090274 2.145566 7.811278 3.509191 2.539849 4.038734 4.660258 4.851077 9.753813 2.528517 2.716469 2.241652 2.850329 6.039523 4.453366 7.450763 7.689607 0.000000 5.480618 7.454145 9.521269 3.512532 9.813592 10.220357 7.031451 4.245913 2.898727 5.782622 5.254058 6.695708 8.186818 7.255356 8.250483 3.359428 2.867258 2.166816 9.491018 1.101586 3.249634 3.790213 2.140061 3.233114 10.189643 4.498006 2.587689 3.910519 2.864160 6.017190 5.282173 7.623127 7.426919 3.873577 0.000000 3.772654 6.265437 7.812644 3.115053 8.310477 8.679975 5.482357 3.127603 3.590152 4.173039 3.929453 5.358428 6.563476 5.524480 6.548110 2.733331 2.855826 2.154530 7.935600 1.100984 3.224424 3.763987 2.139295 3.216492 8.451831 3.373446 3.717740 4.564035 3.472849 4.417032 4.130557 5.932216 5.692944 3.806085 1.740068 0.000000 5.491865 6.390969 8.816626 4.972140 9.280870 8.880859 6.733493 4.038150 3.658231 6.133922 5.432244 6.121439 7.599472 7.163091 7.761913 3.884905 2.635067 2.101964 8.621554 3.494014 1.088200 2.212206 3.926326 3.492405 9.910194 3.401494 3.667774 3.985070 4.521493 6.980372 6.057669 7.235555 7.884467 2.243903 4.155427 4.127614 0.000000 5.154720 7.602720 8.349689 6.438018 9.860376 9.184822 7.207730 5.218641 5.598380 6.462353 6.363999 7.070173 7.777040 6.573532 7.493801 5.376221 4.485474 3.228740 9.008425 3.779333 2.133936 1.100791 3.230389 2.153097 9.255718 4.490422 5.429903 6.199594 6.262739 7.206506 7.136212 6.308514 7.228406 4.491886 4.697924 4.337078 2.535350 0.000000 6.504975 8.601277 9.960418 6.642341 11.153707 10.643278 8.442766 5.950768 5.177838 7.601207 7.255394 8.125690 9.183517 8.079110 9.014393 5.717067 4.482703 3.221487 10.398897 3.777013 2.130164 1.101178 3.225093 2.150889 10.862662 5.374751 4.723634 5.729166 5.948301 8.287910 7.861272 7.912963 8.660535 4.532277 4.366878 4.674851 2.534409 1.737256 0.000000 5.310604 8.616023 9.192886 5.544552 10.454282 10.571681 7.606356 5.533303 5.281191 6.274993 6.351324 7.687372 8.460839 6.809679 8.113232 5.170450 4.790093 3.498585 9.937163 2.210812 3.925279 3.485190 1.087233 2.101087 9.655681 5.518058 4.921802 6.272366 5.344773 6.424488 6.626037 6.881946 6.865222 5.625982 2.530110 2.542223 5.013237 4.136055 4.130855 0.000000 5.912700 9.199222 9.440427 6.967033 11.176791 10.802066 8.366644 6.355091 6.192372 7.271769 7.370176 8.424029 9.009659 7.297451 8.547067 6.226166 5.452080 3.939481 10.430071 3.490693 3.492652 2.217958 2.099044 1.087288 10.043838 5.947662 5.755299 7.026515 6.623250 7.697782 7.925637 7.050006 7.613664 5.912617 4.130261 4.114967 4.393203 2.565959 2.566115 2.420297 0.000000 5.764263 7.346503 2.029102 10.119424 5.183227 4.397267 5.490128 8.324737 11.892253 6.068712 7.429639 6.761296 4.207532 3.951624 3.270381 9.579827 10.533190 10.349797 4.457109 10.304716 10.488287 10.628804 10.435842 10.575720 1.091397 8.120391 12.508525 12.421150 11.790219 6.099889 8.100632 3.833575 3.992299 10.634452 11.206018 9.472715 10.712538 9.994531 11.646128 10.614525 10.863212 0.000000 4.558923 7.139842 2.107760 9.101191 5.533826 5.066456 4.969190 7.431180 10.836734 5.125108 6.622946 6.314983 3.983448 2.727951 2.747752 8.591718 9.511793 9.177352 4.812193 8.946375 9.380062 9.423518 8.977109 9.187740 1.096393 7.271691 11.370795 11.471583 10.702066 5.046293 7.276200 2.569216 2.504006 9.754489 9.827079 8.096527 9.754012 8.864550 10.466632 9.052883 9.428710 1.777604 0.000000 5.038121 6.549463 2.093628 8.964704 4.258382 4.283220 4.481964 7.426910 10.973293 4.950857 6.351765 5.824322 3.405843 3.310598 2.652655 8.601265 9.727166 9.661880 3.838245 9.496977 10.019970 10.308294 9.788991 10.143931 1.096705 7.428040 11.630435 11.521803 10.737564 4.747621 6.851269 3.668151 3.047175 9.948268 10.292495 8.559041 10.324459 9.838809 11.378603 9.906517 10.534965 1.785313 1.786759 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3592864 0.1110612 0.0937090</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.488487" y3="-1.481121" z3="-0.70184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-1.725308" y3="2.492022" z3="1.031167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-4.432545" y3="-2.106305" z3="-0.011011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.354214" y3="2.581514" z3="-1.209483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-4.767958" y3="1.784352" z3="-0.292344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.982902" y3="0.435015" z3="1.516479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.136872" y3="0.673379" z3="-0.455141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="1.032515" y3="1.175452" z3="0.019962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.471555" y3="2.398403" z3="0.198796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.002457" y3="0.194004" z3="-1.240591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-0.187766" y3="1.413156" z3="-0.711675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.450281" y3="1.706971" z3="0.150864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-3.302111" y3="-0.044023" z3="-0.119174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-2.17809" y3="-2.193581" z3="-0.935169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-3.314867" y3="-1.373191" z3="-0.355631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.189913" y3="1.789169" z3="-0.277999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.383734" y3="1.434816" z3="0.647605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="3.814118" y3="-0.011973" z3="0.570562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-4.473346" y3="0.803879" z3="0.434164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="4.065358" y3="-0.611222" z3="-0.797722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="3.949483" y3="-0.710614" z3="1.706202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="4.377282" y3="-2.147412" z3="1.759562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="4.530179" y3="-2.042646" z3="-0.732795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="4.662273" y3="-2.730157" z3="0.402517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-5.076147" y3="-2.799614" z3="-1.086136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="1.010099" y3="0.537333" z3="0.80628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.309762" y3="1.927478" z3="-0.145652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="4.759204" y3="3.028887" z3="0.950957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="4.018019" y3="2.964024" z3="-0.556049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-1.194548" y3="0.18722" z3="-2.31598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="0.021924" y3="2.157051" z3="-1.479649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="-2.152961" y3="-3.161106" z3="-0.425696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="-2.312319" y3="-2.389076" z3="-2.003867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.119604" y3="1.687156" z3="1.673983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="4.797456" y3="-0.009478" z3="-1.359717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="3.146753" y3="-0.556562" z3="-1.402875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="3.74665" y3="-0.227485" z3="2.659787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="3.607991" y3="-2.737939" z3="2.280129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="5.264506" y3="-2.231589" z3="2.406248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="4.752222" y3="-2.516175" z3="-1.685782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="4.993723" y3="-3.765116" z3="0.373668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-5.969215" y3="-3.259733" z3="-0.660417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="-4.443398" y3="-3.58798" z3="-1.509952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="-5.368957" y3="-2.106182" z3="-1.883585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
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                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
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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>
                           <atom elementType="H" id="a31" x3="-0.002999" y3="2.195289" z3="-1.411248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a32" x3="-2.115122" y3="-3.162783" z3="-0.434942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="-2.265236" y3="-2.37722" z3="-2.007506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.180032" y3="1.730699" z3="1.657952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="4.773247" y3="-0.056022" z3="-1.383728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="3.101005" y3="-0.533165" z3="-1.400411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="3.787579" y3="-0.185289" z3="2.653313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="3.577703" y3="-2.692632" z3="2.315403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="5.251603" y3="-2.233684" z3="2.387266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="4.613563" y3="-2.561368" z3="-1.683986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="4.870503" y3="-3.789268" z3="0.38583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-5.937919" y3="-3.273876" z3="-0.747181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="-4.393703" y3="-3.589354" z3="-1.569897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="-5.31049" y3="-2.100184" z3="-1.937616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4637,-1.4639,-.6761;-1.7436,2.4626,1.1121;-4.4129,-2.1328,-.047;2.3474,2.554,-1.2415;-4.7814,1.7532,-.2646;-4.995,.3787,1.5264;-2.1318,.6694,-.4101;1.0353,1.2142,.0699;4.5033,2.3921,.1471;-.9911,.2134,-1.1987;-.1924,1.437,-.6512;-1.4578,1.6975,.2173;-3.295,-.0621,-.0996;-2.1433,-2.1902,-.9355;-3.2945,-1.3865,-.3609;2.1966,1.8002,-.2783;3.4061,1.4558,.6273;3.8155,.0021,.5601;-4.4813,.7661,.4528;4.0238,-.6196,-.8057;3.9593,-.685,1.7019;4.349,-2.1323,1.7648;4.4357,-2.0667,-.7322;4.5766,-2.7427,.409;-5.0352,-2.8077,-1.1461;1.0199,.6044,.8784;5.3977,1.9148,.0168;4.6546,3.1656,.7994;4.1675,2.7917,-.7516;-1.1811,.2165,-2.2746;-.003,2.1953,-1.4112;-2.1151,-3.1628,-.4349;-2.2652,-2.3772,-2.0075;3.18,1.7307,1.658;4.7732,-.056,-1.3837;3.101,-.5332,-1.4004;3.7876,-.1853,2.6533;3.5777,-2.6926,2.3154;5.2516,-2.2337,2.3873;4.6136,-2.5614,-1.684;4.8705,-3.7893,.3858;-5.9379,-3.2739,-.7472;-4.3937,-3.5894,-1.5699;-5.3105,-2.1002,-1.9376;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.128412 4.112515 2.560065 0.000000 2.849336 4.403480 1.380759 6.937895 3.475327 3.093484 2.362451 5.069117 8.679921 2.926929 4.204747 3.635743 1.349915 1.517044 0.000000 4.229629 4.230504 7.694701 1.232394 6.978222 7.549681 4.475592 1.346600 2.419096 3.677903 2.445028 3.689291 5.801551 5.932083 6.349327 0.000000 5.019836 5.269495 8.629599 2.412314 8.241304 8.517474 5.688780 2.447404 1.520237 4.920721 3.818853 4.887097 6.909194 6.821352 7.345243 1.549669 0.000000 4.689212 6.104244 8.522518 3.451553 8.812095 8.871344 6.062686 3.072290 2.521071 5.122657 4.425948 5.549695 7.141304 6.523000 7.302586 2.560592 1.511742 0.000000 4.731666 3.287588 2.942448 7.259431 1.256617 1.251644 2.504860 5.548006 9.135681 3.900545 4.479311 3.172506 1.548689 4.016648 2.589259 6.796980 7.919428 8.332590 0.000000 4.568053 6.814687 8.604882 3.615475 9.135328 9.368793 6.301483 3.613917 3.194980 5.098797 4.693542 6.038430 7.373859 6.365231 7.371766 3.077612 2.596558 1.514998 8.708650 0.000000 5.081758 6.540445 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3.950862 3.270966 9.598789 10.562645 10.371588 4.459006 10.309435 10.519254 10.650494 10.443628 10.591176 1.091495 8.129865 12.490093 12.492426 11.786083 6.094551 8.097902 3.837135 3.985098 10.675554 11.202180 9.467859 10.755837 10.013207 11.666711 10.616922 10.879858 0.000000 4.556469 7.130397 2.107414 9.126436 5.513316 5.068930 4.959713 7.432150 10.857374 5.116244 6.615142 6.305883 3.976210 2.724816 2.742737 8.610910 9.545575 9.210113 4.802983 8.958678 9.429328 9.469806 8.998804 9.224880 1.096433 7.272467 11.343942 11.537554 10.708997 5.030139 7.263990 2.581088 2.488201 9.802216 9.826091 8.095657 9.816137 8.913079 10.513273 9.066455 9.470498 1.777918 0.000000 5.048538 6.545438 2.093150 8.988326 4.234055 4.271276 4.484246 7.435322 10.992593 4.955334 6.353129 5.823152 3.405016 3.323213 2.657039 8.621081 9.757179 9.692346 3.823218 9.518524 10.058693 10.344741 9.820504 10.181992 1.096720 7.437645 11.601950 11.598410 10.731751 4.746873 6.848183 3.687481 3.058628 9.984625 10.303744 8.573061 10.369104 9.871126 11.414036 9.938000 10.578469 1.785597 1.786992 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3586240 0.1110196 0.0938414</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.447735" y3="-1.448545" z3="-0.668306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-1.757744" y3="2.454775" z3="1.150395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-4.397898" y3="-2.147331" z3="-0.062832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.346827" y3="2.526326" z3="-1.269741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-4.791617" y3="1.73242" z3="-0.241825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.997417" y3="0.345046" z3="1.53995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.129379" y3="0.669536" z3="-0.383466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="1.033759" y3="1.240943" z3="0.094495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.516499" y3="2.383208" z3="0.117114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-0.987758" y3="0.230069" z3="-1.17876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-0.19712" y3="1.45592" z3="-0.620543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.464595" y3="1.697891" z3="0.250192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-3.289851" y3="-0.070869" z3="-0.085299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-2.1212" y3="-2.185629" z3="-0.933462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a43" x3="-4.364642" y3="-3.59038" z3="-1.598551">
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                           <atom elementType="H" id="a44" x3="-5.276741" y3="-2.09743" z3="-1.962039">
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                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4477,-1.4485,-.6683;-1.7577,2.4548,1.1504;-4.3979,-2.1473,-.0628;2.3468,2.5263,-1.2697;-4.7916,1.7324,-.2418;-4.9974,.345,1.5399;-2.1294,.6695,-.3835;1.0338,1.2409,.0945;4.5165,2.3832,.1171;-.9878,.2301,-1.1788;-.1971,1.4559,-.6205;-1.4646,1.6979,.2502;-3.2899,-.0709,-.0853;-2.1212,-2.1856,-.9335;-3.2802,-1.3925,-.36;2.1992,1.8029,-.2844;3.4139,1.4626,.6132;3.8132,.0059,.5525;-4.4851,.7432,.47;4.0151,-.6228,-.8108;3.9511,-.6776,1.6973;4.3214,-2.1298,1.7657;4.4004,-2.077,-.732;4.5349,-2.7496,.4119;-5.0098,-2.8121,-1.1742;1.0206,.6546,.9199;5.4309,1.9254,.1099;4.5918,3.2251,.694;4.2547,2.6822,-.8395;-1.1793,.2404,-2.2542;-.02,2.2213,-1.3768;-2.0869,-3.1594,-.4354;-2.241,-2.3714,-2.006;3.2043,1.7487,1.6444;4.7795,-.0756,-1.3846;3.098,-.5185,-1.4112;3.7865,-.1718,2.6467;3.5432,-2.6762,2.3206;5.2241,-2.2421,2.3861;4.5681,-2.5788,-1.6818;4.8128,-3.8007,.3926;-5.9168,-3.2809,-.7884;-4.3646,-3.5904,-1.5986;-5.2767,-2.0974,-1.962;</scalar>
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                  </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">0.3586034 0.1113942 0.0942057</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
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                                 <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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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.100205" y3="0.607906" z3="-0.301937">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N" id="a8" x3="1.074887" y3="1.176753" z3="0.050234">
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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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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
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</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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8.623565 10.422206 9.868915 11.431749 9.986725 10.616952 1.784945 1.786283 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3569669 0.1110205 0.0946372</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.45689" y3="-1.468427" z3="-0.713444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O" id="a2" x3="-1.728924" y3="2.417442" z3="1.18088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-4.40764" y3="-2.153361" z3="-0.072103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.329428" y3="2.561947" z3="-1.254784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-4.771208" y3="1.731413" z3="-0.207521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O" id="a6" x3="-4.987458" y3="0.329544" z3="1.561467">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.122623" y3="0.650885" z3="-0.366929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="1.04642" y3="1.208978" z3="0.070204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.516869" y3="2.39154" z3="0.090732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-0.995636" y3="0.221575" z3="-1.187562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-0.194351" y3="1.437477" z3="-0.624642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a12" x3="-1.449011" y3="1.671119" z3="0.267208">
                              <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>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-2.139237" y3="-2.192188" z3="-0.963404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-3.288022" y3="-1.401049" z3="-0.366645">
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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="3.420984" y3="1.468906" z3="0.599883">
                              <property dictRef="g:atomicType">
                                 <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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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </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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                                 <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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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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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 elementType="H" id="a44" x3="-5.319242" y3="-2.059902" z3="-1.954417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4569,-1.4684,-.7134;-1.7289,2.4174,1.1809;-4.4076,-2.1534,-.0721;2.3294,2.5619,-1.2548;-4.7712,1.7314,-.2075;-4.9875,.3295,1.5615;-2.1226,.6509,-.3669;1.0464,1.209,.0702;4.5169,2.3915,.0907;-.9956,.2216,-1.1876;-.1944,1.4375,-.6246;-1.449,1.6711,.2672;-3.2867,-.0835,-.0723;-2.1392,-2.1922,-.9634;-3.288,-1.401,-.3666;2.1979,1.8062,-.2906;3.421,1.4689,.5999;3.8213,.0124,.5568;-4.4736,.7343,.4949;4.0316,-.6291,-.7991;3.9524,-.6603,1.7087;4.3209,-2.1121,1.7929;4.4258,-2.0798,-.7044;4.5523,-2.7418,.4467;-5.0377,-2.7924,-1.1885;1.0467,.5984,.878;5.4062,1.9068,-.0477;4.6812,3.1711,.7324;4.1738,2.7843,-.8079;-1.2042,.2494,-2.2593;-.0234,2.2116,-1.3725;-2.1023,-3.1717,-.4776;-2.2743,-2.3647,-2.036;3.2089,1.7648,1.6275;4.7932,-.082,-1.3764;3.1157,-.5368,-1.4032;3.7831,-.1455,2.6523;3.5346,-2.6539,2.3409;5.2143,-2.2206,2.4267;4.6065,-2.5883,-1.648;4.8372,-3.7909,.4394;-5.9368,-3.2712,-.7976;-4.4,-3.5597,-1.6421;-5.3192,-2.0599,-1.9544;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.131804 4.112901 2.560696 0.000000 2.853089 4.405280 1.380679 6.931801 3.469508 3.098492 2.359786 5.078431 8.689605 2.926063 4.206494 3.636199 1.349984 1.517145 0.000000 4.236713 4.237822 7.704483 1.232139 6.970036 7.565735 4.472992 1.346393 2.421893 3.676179 2.443465 3.691826 5.805170 5.937205 6.355124 0.000000 5.038915 5.268665 8.652153 2.413715 8.236068 8.539595 5.686428 2.446768 1.520346 4.925173 3.817210 4.885531 6.917743 6.838387 7.360814 1.550017 0.000000 4.702114 6.081032 8.532434 3.465231 8.796084 8.871573 6.049109 3.060839 2.522133 5.127377 4.421816 5.532790 7.136493 6.534527 7.307110 2.563406 1.511108 0.000000 4.737713 3.291951 2.943509 7.258303 1.255474 1.251187 2.505350 5.556652 9.150875 3.897400 4.478821 3.174537 1.548937 4.017465 2.589870 6.802596 7.929393 8.326529 0.000000 4.567097 6.810682 8.606551 3.645247 9.132988 9.372017 6.300764 3.611859 3.186148 5.113481 4.707426 6.038637 7.374529 6.367849 7.372911 3.090528 2.594537 1.514711 8.710438 0.000000 5.095270 6.482949 8.677020 4.669000 9.246278 8.995688 6.552365 3.824105 3.500070 5.800803 5.200090 6.057128 7.477258 6.826046 7.568320 3.627537 2.458780 1.340394 8.626459 2.509286 0.000000 5.433481 7.582264 8.925610 5.924544 10.071716 9.625991 7.336007 4.971795 4.818507 6.526398 6.231421 7.066217 8.091279 7.023978 7.941289 4.919346 3.880237 2.508127 9.334290 3.000177 1.500118 0.000000 4.920819 7.852389 8.856334 5.122863 9.967806 9.977386 7.102981 4.778733 4.542415 5.909466 5.807190 7.037527 7.991707 6.571097 7.750979 4.498370 3.912051 2.516649 9.410449 1.506305 2.839389 2.499629 0.000000 5.297139 8.161570 8.994246 5.997184 10.361764 10.083828 7.531759 5.295465 5.145811 6.498643 6.414455 7.451332 8.293754 6.860573 7.995640 5.174054 4.362758 2.851739 9.672284 2.507328 2.507068 1.504134 1.333837 0.000000 4.791950 6.610936 1.432361 9.107612 4.636605 4.160665 4.585742 7.390014 10.945327 5.042089 6.455089 5.909394 3.413180 2.968545 2.381756 8.620197 9.638827 9.454981 3.948322 9.331911 9.683083 9.845542 9.502667 9.728607 0.000000 3.010847 3.332416 6.182628 3.170113 6.025819 6.078720 3.405491 1.012591 3.984603 2.929117 2.121852 2.784339 4.488517 4.618263 4.933243 2.037051 2.544060 2.853935 5.535283 3.637137 3.273738 4.347799 4.592886 4.861296 7.265562 0.000000 6.797885 7.258148 10.620604 3.369422 10.180205 10.635124 7.639552 4.416872 1.022326 6.717365 5.649742 6.866517 8.917918 8.635618 9.307702 3.219053 2.133614 2.542797 9.963951 2.980726 3.433472 4.551548 4.157551 4.752142 11.509126 4.644785 0.000000 7.072160 6.469798 10.564260 3.138594 9.607470 10.111575 7.338365 4.183282 1.022992 6.679234 5.349556 6.328144 8.644503 8.840739 9.253134 3.012664 2.122056 3.278317 9.476516 4.148390 4.020475 5.400571 5.449946 5.921240 11.563321 4.455247 1.653172 0.000000 6.287951 6.239578 9.927927 1.910772 9.026789 9.775939 6.662686 3.610183 1.038942 5.782324 4.574782 5.831933 8.026557 8.040189 8.566871 2.264633 2.068528 3.109652 8.982100 3.416377 4.271748 5.546141 4.871747 5.679365 10.774868 4.171232 1.693131 1.667185 0.000000 2.428822 4.100095 4.562798 4.340927 4.373753 5.377529 2.141458 3.378297 6.545410 1.092230 2.259108 2.909400 3.038230 2.918051 3.263199 4.227764 5.572682 5.765697 4.302284 5.506165 6.569918 7.247288 6.288100 7.029059 5.009509 3.877021 7.164921 7.219747 6.120135 0.000000 3.763672 3.077507 6.321852 2.381693 4.912168 6.065672 2.802477 2.057036 4.773649 2.222566 1.089909 2.239029 4.196154 4.902837 4.972023 2.503878 4.038070 4.831276 5.047180 4.984160 5.792199 6.898323 6.217605 6.984542 7.086449 2.968618 5.597249 5.242570 4.273616 2.455830 0.000000 2.380001 5.841982 2.552615 7.288327 5.588964 4.973979 3.824267 5.422675 8.665274 3.639147 4.990676 4.943149 3.332241 1.094021 2.133875 6.580779 7.294082 6.804343 4.671762 6.647835 6.909923 6.894596 6.622712 6.732296 3.043979 5.095877 9.074942 9.365456 8.658752 3.960474 5.839828 0.000000 2.419787 5.789162 2.907385 6.787923 5.133799 5.249957 3.449985 5.313581 8.559453 3.007229 4.557888 4.719477 3.175657 1.094766 2.177857 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8.589029 10.379736 9.858643 11.409448 9.944537 10.577302 1.785195 1.786582 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3580272 0.1110582 0.0941360</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.444394" y3="-1.451247" z3="-0.693402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-1.744496" y3="2.4445" z3="1.162015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-4.391161" y3="-2.154884" z3="-0.064719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.343995" y3="2.546671" z3="-1.264958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-4.784925" y3="1.727129" z3="-0.211168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.9854" y3="0.322916" z3="1.557841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.123996" y3="0.663642" z3="-0.374976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="1.040797" y3="1.231778" z3="0.081369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.517861" y3="2.385832" z3="0.099599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-0.989625" y3="0.231748" z3="-1.184114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-0.194575" y3="1.453413" z3="-0.623269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.456719" y3="1.690834" z3="0.257236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-3.283403" y3="-0.078174" z3="-0.077139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-2.119958" y3="-2.186699" z3="-0.949052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-3.275042" y3="-1.397796" z3="-0.362008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.201342" y3="1.80787" z3="-0.290225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.418218" y3="1.467158" z3="0.60528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="3.81374" y3="0.00953" z3="0.554288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-4.476324" y3="0.731202" z3="0.490151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="4.024801" y3="-0.6247" z3="-0.805089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="3.938092" y3="-0.670665" z3="1.702539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="4.30068" y3="-2.124461" z3="1.778835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="4.405384" y3="-2.079554" z3="-0.718209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="4.52628" y3="-2.74896" z3="0.429112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-5.011994" y3="-2.807615" z3="-1.178318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="1.034273" y3="0.633101" z3="0.898047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.420863" y3="1.912038" z3="0.025188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="4.640425" y3="3.198441" z3="0.709092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="4.212149" y3="2.731321" z3="-0.829394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-1.191114" y3="0.251242" z3="-2.257624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="-0.02208" y3="2.22398" z3="-1.375161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="-2.081663" y3="-3.163513" z3="-0.457219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="-2.24868" y3="-2.366328" z3="-2.021575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.2079" y3="1.760135" z3="1.634472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="4.795554" y3="-0.081349" z3="-1.374209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="3.112831" y3="-0.519613" z3="-1.41304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="3.768285" y3="-0.160661" z3="2.648764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="3.51332" y3="-2.665555" z3="2.32611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="5.195586" y3="-2.239823" z3="2.40965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="4.581301" y3="-2.58479" z3="-1.664723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="4.801379" y3="-3.800842" z3="0.415858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-5.915352" y3="-3.281387" z3="-0.790145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="-4.370101" y3="-3.580588" z3="-1.616937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="-5.286055" y3="-2.084277" z3="-1.955772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4444,-1.4512,-.6934;-1.7445,2.4445,1.162;-4.3912,-2.1549,-.0647;2.344,2.5467,-1.265;-4.7849,1.7271,-.2112;-4.9854,.3229,1.5578;-2.124,.6636,-.375;1.0408,1.2318,.0814;4.5179,2.3858,.0996;-.9896,.2317,-1.1841;-.1946,1.4534,-.6233;-1.4567,1.6908,.2572;-3.2834,-.0782,-.0771;-2.12,-2.1867,-.9491;-3.275,-1.3978,-.362;2.2013,1.8079,-.2902;3.4182,1.4672,.6053;3.8137,.0095,.5543;-4.4763,.7312,.4902;4.0248,-.6247,-.8051;3.9381,-.6707,1.7025;4.3007,-2.1245,1.7788;4.4054,-2.0796,-.7182;4.5263,-2.749,.4291;-5.012,-2.8076,-1.1783;1.0343,.6331,.898;5.4209,1.912,.0252;4.6404,3.1984,.7091;4.2121,2.7313,-.8294;-1.1911,.2512,-2.2576;-.0221,2.224,-1.3752;-2.0817,-3.1635,-.4572;-2.2487,-2.3663,-2.0216;3.2079,1.7601,1.6345;4.7956,-.0813,-1.3742;3.1128,-.5196,-1.413;3.7683,-.1607,2.6488;3.5133,-2.6656,2.3261;5.1956,-2.2398,2.4097;4.5813,-2.5848,-1.6647;4.8014,-3.8008,.4159;-5.9154,-3.2814,-.7901;-4.3701,-3.5806,-1.6169;-5.2861,-2.0843,-1.9558;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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10.338430 9.803132 11.355436 9.884328 10.503693 1.785433 1.786820 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3577614 0.1115191 0.0943668</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.385165" y3="-1.430356" z3="-0.913593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-1.635772" y3="2.258233" z3="1.427445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-4.301089" y3="-2.259706" z3="-0.153421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.299652" y3="2.645182" z3="-1.299018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-4.738072" y3="1.592672" z3="0.142186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.863208" y3="0.007304" z3="1.757736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.057412" y3="0.585505" z3="-0.20942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="1.106686" y3="1.211756" z3="0.03582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.566884" y3="2.372046" z3="-0.161753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.000398" y3="0.288296" z3="-1.162744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-0.182049" y3="1.466666" z3="-0.536953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.386005" y3="1.582882" z3="0.448935">
                              <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="a14" x3="-2.061573" y3="-2.179161" z3="-1.104563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-3.195251" y3="-1.466264" z3="-0.392364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.226371" y3="1.853074" z3="-0.362411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.484462" y3="1.527578" z3="0.482571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="3.816732" y3="0.059693" z3="0.547374">
                              <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>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="3.82488" y3="-0.560755" z3="1.735225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="4.062546" y3="-2.033042" z3="1.904281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="4.330958" y3="-2.130452" z3="-0.580749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="4.332799" y3="-2.741739" z3="0.604711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a34" x3="3.327737" y3="1.920447" z3="1.488489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a35" x3="4.924016" y3="-0.205586" z3="-1.288946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a36" x3="3.216672" y3="-0.508729" z3="-1.441882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a37" x3="3.645487" y3="0.013465" z3="2.642079">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a38" x3="3.189404" y3="-2.479746" z3="2.405769">
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                           <atom elementType="H" id="a39" x3="4.891224" y3="-2.192392" z3="2.609973">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a40" x3="4.532991" y3="-2.697682" z3="-1.48598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a41" x3="4.536196" y3="-3.808422" z3="0.662733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a42" x3="-5.867598" y3="-3.272485" z3="-0.95525">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H" id="a43" x3="-4.365516" y3="-3.454407" z3="-1.889708">
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                           <atom elementType="H" id="a44" x3="-5.284414" y3="-1.924396" z3="-1.970393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3852,-1.4304,-.9136;-1.6358,2.2582,1.4274;-4.3011,-2.2597,-.1534;2.2997,2.6452,-1.299;-4.7381,1.5927,.1422;-4.8632,.0073,1.7577;-2.0574,.5855,-.2094;1.1067,1.2118,.0358;4.5669,2.372,-.1618;-1.0004,.2883,-1.1627;-.182,1.4667,-.537;-1.386,1.5829,.4489;-3.2041,-.1871,.0405;-2.0616,-2.1792,-1.1046;-3.1953,-1.4663,-.3924;2.2264,1.8531,-.3624;3.4845,1.5276,.4826;3.8167,.0597,.5474;-4.3935,.5345,.7263;4.0693,-.6588,-.7618;3.8249,-.5608,1.7352;4.0625,-2.033,1.9043;4.331,-2.1305,-.5807;4.3328,-2.7417,.6047;-4.9798,-2.7506,-1.3166;1.1775,.5696,.8155;5.3935,1.8361,-.4351;4.8742,3.1236,.4604;4.1287,2.8067,-.997;-1.3025,.4215,-2.2039;-.0971,2.3142,-1.2185;-1.972,-3.188,-.6883;-2.2684,-2.2902,-2.1745;3.3277,1.9204,1.4885;4.924,-.2056,-1.2889;3.2167,-.5087,-1.4419;3.6455,.0135,2.6421;3.1894,-2.4797,2.4058;4.8912,-2.1924,2.61;4.533,-2.6977,-1.486;4.5362,-3.8084,.6627;-5.8676,-3.2725,-.9553;-4.3655,-3.4544,-1.8897;-5.2844,-1.9244,-1.9704;</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.distmat">
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9.553261 11.162221 9.859720 10.340565 1.785487 1.786566 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3521222 0.1132687 0.0971677</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.432963" y3="-1.458487" z3="-0.771919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-1.704321" y3="2.374348" z3="1.253878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-4.374551" y3="-2.186746" z3="-0.095282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.32149" y3="2.587834" z3="-1.268635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-4.764216" y3="1.693212" z3="-0.104647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.952963" y3="0.235758" z3="1.621869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.104548" y3="0.633946" z3="-0.320081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="1.064426" y3="1.211516" z3="0.060239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.533794" y3="2.388107" z3="0.015991">
                              <property dictRef="g:atomicType">
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10.336476 9.764450 11.333690 9.913684 10.501369 1.785281 1.786578 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3559969 0.1117806 0.0950051</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O" id="a2" x3="-1.736357" y3="2.437153" z3="1.17203">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-4.379931" y3="-2.163319" z3="-0.066131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.341067" y3="2.560241" z3="-1.265475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-4.781547" y3="1.716739" z3="-0.187746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.970835" y3="0.301029" z3="1.573627">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.118226" y3="0.660055" z3="-0.368445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="1.046377" y3="1.230757" z3="0.073832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.523256" y3="2.387072" z3="0.086922">
                              <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="a11" x3="-0.192113" y3="1.45508" z3="-0.62366">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a12" x3="-1.450733" y3="1.686568" z3="0.263935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-2.112388" y3="-2.18709" z3="-0.960182">
                              <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="C" id="a17" x3="3.42274" y3="1.472754" z3="0.598357">
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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>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
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</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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9.649977 0.000000 3.008061 3.331744 6.173118 3.170441 6.024049 6.063489 3.402605 1.012684 3.980247 2.929518 2.120384 2.782175 4.480940 4.613200 4.924605 2.037477 2.540841 2.852730 5.525918 3.648143 3.258848 4.334666 4.595088 4.854814 7.257083 0.000000 6.782710 7.272572 10.608790 3.383242 10.202558 10.631994 7.646096 4.424156 1.022241 6.722221 5.660195 6.878002 8.917886 8.621394 9.298490 3.227261 2.133174 2.546864 9.970255 2.990691 3.436619 4.557697 4.172839 4.765124 11.498045 4.645713 0.000000 7.042716 6.468942 10.542610 3.119872 9.609657 10.102138 7.324808 4.167882 1.023102 6.659345 5.332711 6.319765 8.629356 8.813490 9.231077 2.997841 2.121907 3.288671 9.469259 4.149281 4.044117 5.426458 5.461473 5.941912 11.539193 4.442928 1.651505 0.000000 6.257569 6.266579 9.914918 1.914739 9.058553 9.787396 6.667508 3.612426 1.038839 5.774929 4.580097 5.848248 8.027558 8.014756 8.554160 2.265843 2.067502 3.094901 8.997895 3.386653 4.264507 5.534067 4.845354 5.659295 10.757844 4.170795 1.694934 1.666095 0.000000 2.429751 4.098638 4.563268 4.334531 4.388537 5.379324 2.140929 3.378667 6.537760 1.092469 2.260422 2.908996 3.038155 2.919398 3.263219 4.222468 5.565462 5.749895 4.307571 5.496000 6.541452 7.211131 6.260767 6.991935 5.008735 3.879020 7.173929 7.198366 6.111051 0.000000 3.761405 3.073383 6.322788 2.390908 4.929030 6.071624 2.802866 2.058251 4.778686 2.223016 1.090410 2.237429 4.197749 4.903157 4.972401 2.509362 4.042292 4.830998 5.055295 4.989994 5.782025 6.884860 6.212540 6.972510 7.086904 2.969187 5.617163 5.226396 4.286560 2.456953 0.000000 2.380889 5.849295 2.551278 7.271394 5.592746 4.962611 3.827941 5.416728 8.638120 3.640135 4.990316 4.947214 3.332613 1.094392 2.133179 6.564496 7.268613 6.764061 4.668268 6.613493 6.849688 6.816631 6.561404 6.652093 3.042169 5.090899 9.054150 9.337133 8.628121 3.962706 5.840432 0.000000 2.420389 5.793623 2.907492 6.773189 5.144189 5.245411 3.452662 5.310170 8.537812 3.008115 4.558810 4.722565 3.176412 1.095104 2.178046 6.345998 7.333702 7.003548 4.567339 6.626416 7.411804 7.563517 6.781470 7.203108 2.920623 5.317799 9.000743 9.283298 8.316295 2.835629 5.144811 1.763647 0.000000 5.398727 5.014300 8.716556 3.122036 8.197485 8.314261 5.798908 2.718998 2.114021 5.283860 4.093050 4.858906 6.957642 7.120461 7.482748 2.171154 1.090492 2.142893 7.832099 3.506999 2.536804 4.035828 4.658252 4.848200 9.817237 2.560962 2.755926 2.229103 2.820460 6.067631 4.436362 7.527976 7.763713 0.000000 5.456155 7.458510 9.506667 3.619781 9.827024 10.216928 7.035770 4.236968 2.885147 5.806281 5.283612 6.705080 8.184298 7.240984 8.239328 3.397052 2.866186 2.165999 9.495030 1.101548 3.247970 3.789580 2.139282 3.231265 10.183223 4.441872 2.481955 3.878964 2.960387 6.078812 5.358231 7.585678 7.440749 3.867098 0.000000 3.745023 6.245735 7.797141 3.176725 8.302801 8.664778 5.470417 3.094077 3.557225 4.183437 3.935244 5.345121 6.549791 5.512301 6.533070 2.742954 2.846909 2.154380 7.924387 1.101081 3.226571 3.764974 2.141761 3.219021 8.446694 3.302860 3.617018 4.541148 3.494415 4.467061 4.175302 5.903597 5.710267 3.806644 1.739312 0.000000 5.523754 6.243637 8.805021 4.965392 9.183123 8.799072 6.648575 3.981270 3.687588 6.109323 5.369463 6.009638 7.533821 7.179645 7.737441 3.862735 2.635524 2.101769 8.536874 3.494343 1.088263 2.213055 3.927619 3.493149 9.920293 3.321503 3.758759 3.964736 4.552569 6.981221 6.007145 7.260502 7.923850 2.240860 4.152753 4.129956 0.000000 5.104078 7.381480 8.232624 6.436203 9.680708 8.985440 7.044158 5.110273 5.615948 6.379902 6.253539 6.887391 7.616227 6.506228 7.371222 5.338084 4.476463 3.222428 8.824505 3.772190 2.132746 1.101051 3.225805 2.152032 9.186315 4.333417 5.483238 6.174707 6.305552 7.173078 7.060992 6.239244 7.206827 4.487985 4.691864 4.329601 2.538699 0.000000 6.468716 8.430926 9.865266 6.681245 11.019242 10.484496 8.322524 5.877125 5.223937 7.552974 7.186847 7.991336 9.061468 8.026638 8.919308 5.710353 4.489828 3.226754 10.257591 3.783461 2.131763 1.100940 3.230322 2.151722 10.806905 5.249638 4.818984 5.709269 6.040228 8.287325 7.831717 7.848529 8.650864 4.531024 4.374710 4.680965 2.533518 1.737374 0.000000 5.227430 8.551213 9.106065 5.629455 10.405978 10.484832 7.552783 5.482290 5.274325 6.259451 6.338507 7.635888 8.392446 6.736906 8.035962 5.184833 4.787447 3.499248 9.869575 2.211591 3.926548 3.485568 1.087275 2.100985 9.596615 5.409648 4.856662 6.241277 5.425597 6.468590 6.670853 6.774453 6.838656 5.624623 2.529707 2.546785 5.014576 4.131888 4.134984 0.000000 5.831655 9.049101 9.313698 7.021588 11.053446 10.635978 8.250852 6.274757 6.205330 7.221623 7.310055 8.302097 8.881139 7.209948 8.428517 6.220559 5.449252 3.938693 10.288893 3.490204 3.492799 2.217830 2.099021 1.087377 9.963028 5.807699 5.761940 6.993430 6.705265 7.709142 7.917953 6.933199 7.580676 5.909877 4.127915 4.118825 4.393858 2.568501 2.562540 2.419917 0.000000 5.770973 7.347766 2.029567 10.120142 5.160816 4.396482 5.485708 8.336307 11.905556 6.061276 7.426486 6.759074 4.205001 3.954420 3.271484 9.593214 10.565195 10.351721 4.446569 10.285121 10.476776 10.570207 10.375765 10.501053 1.091462 8.150896 12.481571 12.491696 11.770517 6.075370 8.083771 3.853878 3.972715 10.704022 11.194916 9.463896 10.721916 9.915222 11.579013 10.542678 10.765675 0.000000 4.561909 7.136911 2.107707 9.098888 5.502150 5.065904 4.959559 7.437407 10.841783 5.112912 6.615046 6.308044 3.976509 2.731465 2.746059 8.602776 9.546506 9.194586 4.797471 8.936285 9.398126 9.406722 8.938032 9.148661 1.096329 7.298161 11.330013 11.528008 10.679521 5.017880 7.255470 2.604273 2.475441 9.830016 9.816869 8.091571 9.794531 8.838167 10.444232 8.997282 9.373596 1.778040 0.000000 5.041532 6.536061 2.093196 8.949858 4.214325 4.264787 4.473968 7.423379 10.965691 4.937071 6.336991 5.810639 3.397156 3.323826 2.655164 8.598359 9.741383 9.662260 3.811014 9.492756 10.006284 10.264183 9.759728 10.099768 1.096719 7.442660 11.579659 11.570904 10.698225 4.717915 6.821938 3.701229 3.049412 9.988832 10.299348 8.563874 10.319220 9.771259 11.329201 9.877220 10.479419 1.785477 1.786833 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3570363 0.1118174 0.0946407</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.438551" y3="-1.449633" z3="-0.706579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-1.738848" y3="2.440364" z3="1.166744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-4.381926" y3="-2.161071" z3="-0.064513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.342628" y3="2.556506" z3="-1.265291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-4.783341" y3="1.718729" z3="-0.194595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.972057" y3="0.307647" z3="1.570491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.119939" y3="0.661757" z3="-0.372298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="1.04447" y3="1.231776" z3="0.075468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.521347" y3="2.387249" z3="0.092021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-0.988468" y3="0.234626" z3="-1.187672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-0.192639" y3="1.455026" z3="-0.625236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.452544" y3="1.688781" z3="0.259767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-3.276851" y3="-0.083143" z3="-0.073272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-2.113908" y3="-2.186899" z3="-0.957305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-3.267522" y3="-1.4017" z3="-0.362668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.20293" y3="1.812297" z3="-0.294027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.421178" y3="1.471159" z3="0.600977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="3.811916" y3="0.012486" z3="0.554269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-4.469035" y3="0.721435" z3="0.502066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="4.028557" y3="-0.624671" z3="-0.802921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="3.9255" y3="-0.66674" z3="1.704166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="4.280701" y3="-2.122138" z3="1.784797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="4.399761" y3="-2.081703" z3="-0.711688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="4.510184" y3="-2.750053" z3="0.43731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-5.006985" y3="-2.807984" z3="-1.179172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="1.04093" y3="0.627266" z3="0.887927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.417858" y3="1.906555" z3="-0.009029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="4.665323" y3="3.186309" z3="0.714496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="4.196572" y3="2.753164" z3="-0.824473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-1.194375" y3="0.258412" z3="-2.260277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="-0.023023" y3="2.228374" z3="-1.374942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="-2.072127" y3="-3.165288" z3="-0.468803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="-2.247474" y3="-2.363341" z3="-2.029787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.210142" y3="1.766171" z3="1.629342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="4.806122" y3="-0.086371" z3="-1.367709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="3.121332" y3="-0.514964" z3="-1.417131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="3.752256" y3="-0.15449" z3="2.648554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="3.487947" y3="-2.658504" z3="2.32894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="5.171792" y3="-2.240726" z3="2.420408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="4.578341" y3="-2.589381" z3="-1.656411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="4.779337" y3="-3.80352" z3="0.427255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-5.910134" y3="-3.281908" z3="-0.790633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="-4.367504" y3="-3.580084" z3="-1.622865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="-5.281875" y3="-2.080773" z3="-1.952702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
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                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
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                           </atom>
                           <atom elementType="H" id="a31" x3="-0.019052" y3="2.223646" z3="-1.382818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a32" x3="-2.076391" y3="-3.164096" z3="-0.459156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a33" x3="-2.247239" y3="-2.366957" z3="-2.023118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.203706" y3="1.758846" z3="1.635095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="4.809709" y3="-0.079846" z3="-1.36638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="3.125784" y3="-0.510926" z3="-1.419684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="3.750483" y3="-0.163781" z3="2.648296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="3.496492" y3="-2.667147" z3="2.322709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="5.17895" y3="-2.243728" z3="2.412639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="4.584224" y3="-2.582508" z3="-1.664014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="4.7864" y3="-3.803277" z3="0.415712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-5.913465" y3="-3.279533" z3="-0.781376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="-4.369537" y3="-3.586368" z3="-1.607873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="-5.280411" y3="-2.08777" z3="-1.950385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.441,-1.4503,-.6985;-1.7425,2.4492,1.1528;-4.3849,-2.1566,-.0595;2.3458,2.5508,-1.2651;-4.7856,1.7224,-.2075;-4.9734,.3197,1.5644;-2.1221,.6646,-.3801;1.0418,1.2328,.0764;4.518,2.388,.1035;-.9879,.2319,-1.1892;-.1926,1.4541,-.6302;-1.4548,1.6935,.2499;-3.2792,-.0791,-.0782;-2.1162,-2.1873,-.9509;-3.2702,-1.399,-.361;2.2022,1.8096,-.2919;3.4181,1.4683,.6062;3.8124,.0107,.5547;-4.471,.7285,.4937;4.0322,-.6213,-.8044;3.9265,-.6722,1.7024;4.2864,-2.1267,1.7787;4.4053,-2.0781,-.7176;4.5164,-2.7501,.4292;-5.0086,-2.81,-1.1711;1.0348,.6299,.89;5.4169,1.9106,.0084;4.6551,3.1882,.7261;4.1965,2.7515,-.8153;-1.19,.2507,-2.2626;-.0191,2.2236,-1.3828;-2.0764,-3.1641,-.4592;-2.2472,-2.367,-2.0231;3.2037,1.7588,1.6351;4.8097,-.0798,-1.3664;3.1258,-.5109,-1.4197;3.7505,-.1638,2.6483;3.4965,-2.6671,2.3227;5.179,-2.2437,2.4126;4.5842,-2.5825,-1.664;4.7864,-3.8033,.4157;-5.9135,-3.2795,-.7814;-4.3695,-3.5864,-1.6079;-5.2804,-2.0878,-1.9504;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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10.315359 9.779010 11.333955 9.881184 10.482465 1.785396 1.786842 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3573870 0.1117088 0.0944945</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.432724" y3="-1.449554" z3="-0.730985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-1.72686" y3="2.423601" z3="1.187574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-4.37199" y3="-2.17139" z3="-0.069477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.339222" y3="2.574416" z3="-1.262181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-4.779368" y3="1.707387" z3="-0.162509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.954827" y3="0.282341" z3="1.592687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.114035" y3="0.655732" z3="-0.361864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="1.051284" y3="1.228345" z3="0.067741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.525987" y3="2.387779" z3="0.070439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-0.988628" y3="0.238897" z3="-1.190571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-0.190741" y3="1.455678" z3="-0.622973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.445098" y3="1.679699" z3="0.272746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-3.268848" y3="-0.092519" z3="-0.064241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-2.109093" y3="-2.186908" z3="-0.974948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                        <bondArray/>
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                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
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                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4327,-1.4496,-.731;-1.7269,2.4236,1.1876;-4.372,-2.1714,-.0695;2.3392,2.5744,-1.2622;-4.7794,1.7074,-.1625;-4.9548,.2823,1.5927;-2.114,.6557,-.3619;1.0513,1.2283,.0677;4.526,2.3878,.0704;-.9886,.2389,-1.1906;-.1907,1.4557,-.623;-1.4451,1.6797,.2727;-3.2688,-.0925,-.0642;-2.1091,-2.1869,-.9749;-3.2599,-1.4082,-.3664;2.2053,1.8185,-.2988;3.4273,1.4777,.5922;3.8115,.0175,.5553;-4.4591,.7054,.5245;4.0323,-.6268,-.7977;3.9141,-.6572,1.7089;4.2587,-2.1147,1.7979;4.392,-2.0861,-.6981;4.491,-2.7502,.4544;-5.0049,-2.805,-1.1874;1.0548,.6138,.8727;5.4099,1.896,-.0763;4.706,3.1674,.7077;4.1715,2.7805,-.825;-1.2034,.2729,-2.2612;-.0274,2.236,-1.3667;-2.0624,-3.1688,-.4941;-2.2505,-2.3557,-2.0477;3.2199,1.7816,1.6187;4.8179,-.0967,-1.3594;3.1302,-.5122,-1.4187;3.7396,-.1395,2.6501;3.4593,-2.643,2.3401;5.1454,-2.2367,2.4388;4.5717,-2.5992,-1.6397;4.752,-3.8057,.4504;-5.9063,-3.2818,-.7985;-4.3693,-3.5732,-1.6433;-5.2834,-2.069,-1.9512;</scalar>
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                  <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">0.3563556 0.1119888 0.0948466</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.328332" y3="2.616302" z3="-1.253827">
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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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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N" id="a7" x3="-2.100618" y3="0.644175" z3="-0.337421">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="1.06595" y3="1.227688" z3="0.057104">
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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>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
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</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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9.708763 11.274048 9.823646 10.396922 1.785442 1.786970 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3544138 0.1126667 0.0955613</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.405022" y3="-1.439019" z3="-0.80928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-1.688696" y3="2.363623" z3="1.258673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-4.326177" y3="-2.211133" z3="-0.089209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.321501" y3="2.659004" z3="-1.233759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-4.768895" y3="1.658049" z3="-0.052056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.880989" y3="0.190045" z3="1.672531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.092295" y3="0.639101" z3="-0.333856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="1.075576" y3="1.225111" z3="0.043968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.549085" y3="2.391567" z3="-0.00013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-0.983019" y3="0.259394" z3="-1.201173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-0.182687" y3="1.46481" z3="-0.612925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.419405" y3="1.649986" z3="0.316289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-3.235854" y3="-0.125969" z3="-0.037333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-2.081236" y3="-2.182501" z3="-1.036753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-3.224555" y3="-1.430898" z3="-0.382041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.212531" y3="1.852948" z3="-0.307556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.451513" y3="1.505047" z3="0.56099">
                              <property dictRef="g:atomicType">
                                 <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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                              <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="4.321947" y3="-2.111185" z3="-0.653007">
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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>
                           <atom elementType="H" id="a34" x3="3.263628" y3="1.836563" z3="1.583058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="4.839325" y3="-0.15667" z3="-1.344521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="3.136999" y3="-0.500571" z3="-1.422105">
                              <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>
                           <atom elementType="H" id="a41" x3="4.60829" y3="-3.819968" z3="0.531667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a42" x3="-5.876948" y3="-3.292435" z3="-0.828486">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a43" x3="-4.353789" y3="-3.563793" z3="-1.704949">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a44" x3="-5.265951" y3="-2.047107" z3="-1.952535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.405,-1.439,-.8093;-1.6887,2.3636,1.2587;-4.3262,-2.2111,-.0892;2.3215,2.659,-1.2338;-4.7689,1.658,-.0521;-4.881,.19,1.6725;-2.0923,.6391,-.3339;1.0756,1.2251,.044;4.5491,2.3916,-.0001;-.983,.2594,-1.2012;-.1827,1.4648,-.6129;-1.4194,1.65,.3163;-3.2359,-.126,-.0373;-2.0812,-2.1825,-1.0368;-3.2246,-1.4309,-.382;2.2125,1.8529,-.3076;3.4515,1.505,.561;3.8072,.0373,.5543;-4.4193,.6439,.6018;4.0233,-.6405,-.784;3.8786,-.6184,1.7213;4.1767,-2.0837,1.8421;4.3219,-2.1112,-.653;4.3893,-2.7551,.5131;-4.9793,-2.8075,-1.2162;1.1057,.5693,.8154;5.3702,1.864,-.3026;4.8633,3.0876,.6794;4.116,2.8857,-.8112;-1.2222,.3265,-2.265;-.0412,2.2696,-1.3347;-2.0161,-3.177,-.5846;-2.2456,-2.3229,-2.1103;3.2636,1.8366,1.5831;4.8393,-.1567,-1.3445;3.137,-.5006,-1.4221;3.7112,-.0776,2.6506;3.3605,-2.5744,2.3942;5.0586,-2.2202,2.4869;4.4862,-2.6498,-1.583;4.6083,-3.82,.5317;-5.8769,-3.2924,-.8285;-4.3538,-3.5638,-1.7049;-5.266,-2.0471,-1.9525;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.117852 2.561505 0.000000 2.851730 4.410124 1.381336 6.943447 3.469217 3.097175 2.359922 5.072178 8.671019 2.924474 4.206113 3.638417 1.349737 1.516817 0.000000 4.235606 4.234789 7.701891 1.232661 6.988818 7.550101 4.472767 1.345517 2.417458 3.680965 2.445603 3.690710 5.802934 5.937425 6.352251 0.000000 5.041629 5.257914 8.644374 2.414471 8.244656 8.508546 5.681938 2.447601 1.518367 4.931728 3.819307 4.879214 6.909347 6.838282 7.353840 1.552573 0.000000 4.667092 6.009380 8.462951 3.503927 8.748929 8.761190 5.996245 3.022084 2.529851 5.106576 4.395366 5.474914 7.069745 6.490975 7.244170 2.565572 1.510206 0.000000 4.737532 3.293171 2.938980 7.271039 1.256237 1.251276 2.508060 5.553604 9.156873 3.899552 4.483099 3.176942 1.549762 4.017474 2.588489 6.802184 7.917877 8.248967 0.000000 4.499789 6.769350 8.524255 3.739704 9.117106 9.274176 6.264215 3.585404 3.175619 5.103627 4.706586 6.006659 7.315554 6.301325 7.301874 3.118218 2.596032 1.515623 8.651435 0.000000 5.042487 6.332562 8.551790 4.679570 9.116263 8.796955 6.438681 3.750862 3.531688 5.739926 5.126644 5.931994 7.345119 6.750771 7.452451 3.605503 2.457191 1.340540 8.467700 2.509539 0.000000 5.332713 7.383919 8.720414 5.949443 9.879914 9.340289 7.172800 4.878380 4.853901 6.432303 6.133800 6.898202 7.893755 6.889096 7.755769 4.896549 3.878943 2.508741 9.103301 3.000394 1.500178 0.000000 4.777078 7.733450 8.667059 5.205167 9.859598 9.767181 6.986304 4.706971 4.555504 5.836334 5.751615 6.931744 7.838399 6.415068 7.581946 4.503701 3.912618 2.517670 9.250651 1.506367 2.839415 2.499463 0.000000 5.144517 7.981159 8.753158 6.053077 10.181717 9.795710 7.365371 5.200265 5.174662 6.394330 6.322849 7.292755 8.084423 6.678131 7.779794 5.161956 4.362399 2.852757 9.442047 2.507528 2.507183 1.504039 1.333784 0.000000 4.791890 6.610105 1.432606 9.120546 4.619585 4.164105 4.581732 7.383177 10.922405 5.037474 6.451656 5.906812 3.408795 2.970105 2.381165 8.617865 9.635084 9.403728 3.940953 9.269778 9.585580 9.680386 9.344251 9.526977 0.000000 2.992545 3.350294 6.168818 3.169252 6.037252 6.059588 3.398930 1.012971 3.980299 2.919824 2.121782 2.791593 4.478783 4.599947 4.917897 2.033203 2.538361 2.765765 5.529601 3.540380 3.149674 4.186162 4.436875 4.682439 7.249637 0.000000 6.672299 7.246703 10.520048 3.285358 10.144254 10.573052 7.562393 4.355666 1.021753 6.614025 5.575836 6.821082 8.837083 8.510975 9.205000 3.157666 2.134436 2.552201 9.906566 2.884197 3.533147 4.648445 4.125975 4.792027 11.391616 4.594783 0.000000 7.103662 6.617291 10.635522 3.210070 9.765144 10.214390 7.443277 4.268449 1.022238 6.761282 5.455791 6.455320 8.742846 8.885164 9.325090 3.086275 2.124096 3.230380 9.599186 4.092230 3.973674 5.344718 5.394080 5.864297 11.628520 4.525510 1.648755 0.000000 6.256439 6.184808 9.887858 1.857477 9.001403 9.715034 6.619539 3.568367 1.043842 5.748891 4.531794 5.782670 7.982428 8.008964 8.526505 2.223409 2.056887 3.173822 8.937210 3.527565 4.329998 5.633707 5.003627 5.800616 10.737832 4.132049 1.695737 1.679618 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5.118704 4.955671 5.610561 6.151121 8.277366 7.795600 7.771839 8.631140 4.527275 4.357287 4.682954 2.536377 1.737203 0.000000 5.097938 8.446255 8.948876 5.743803 10.322723 10.315429 7.460172 5.412439 5.284390 6.206592 6.298393 7.547977 8.269787 6.606689 7.898368 5.202993 4.788539 3.499976 9.743222 2.211308 3.926111 3.485354 1.087214 2.101026 9.473931 5.248185 4.774434 6.178894 5.601276 6.473750 6.690301 6.599621 6.760323 5.625497 2.529267 2.542721 5.014074 4.134211 4.132378 0.000000 5.709673 8.855358 9.099370 7.093886 10.875707 10.364758 8.095077 6.178248 6.234540 7.134891 7.224433 8.142475 8.689073 7.063356 8.239902 6.214976 5.449291 3.939680 10.071182 3.490254 3.492514 2.217674 2.098901 1.087317 9.798056 5.622699 5.795159 6.913894 6.856506 7.681726 7.885708 6.748477 7.496460 5.908458 4.122282 4.123144 4.393212 2.564688 2.566129 2.419960 0.000000 5.777326 7.340891 2.029936 10.138957 5.132048 4.401669 5.479529 8.337086 11.903622 6.058459 7.423103 6.753350 4.198549 3.960147 3.271059 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11.239914 9.777766 10.335131 1.785399 1.787086 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3527742 0.1132185 0.0960438</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.374672" y3="-1.422279" z3="-0.901265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-1.641706" y3="2.290442" z3="1.33317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-4.270603" y3="-2.255986" z3="-0.112185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.296179" y3="2.769362" z3="-1.179127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-4.75669" y3="1.594229" z3="0.069482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.780713" y3="0.087852" z3="1.764055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.067262" y3="0.621827" z3="-0.311655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="1.103288" y3="1.22198" z3="0.013576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.575351" y3="2.392939" z3="-0.074976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-0.975089" y3="0.283986" z3="-1.217909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-0.17224" y3="1.475397" z3="-0.60544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.387908" y3="1.614932" z3="0.359094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-3.195599" y3="-0.164303" z3="-0.012405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-2.050012" y3="-2.173733" z3="-1.111843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-3.18278" y3="-1.455676" z3="-0.403715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.219044" y3="1.896505" z3="-0.310322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.478461" y3="1.535129" z3="0.528016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="3.8008" y3="0.059753" z3="0.553872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-4.367193" y3="0.572119" z3="0.68681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="4.003886" y3="-0.658134" z3="-0.766773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="3.842956" y3="-0.572056" z3="1.735848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="4.089168" y3="-2.043251" z3="1.893491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="4.224632" y3="-2.139056" z3="-0.59976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="4.262474" y3="-2.757145" z3="0.581491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-4.94639" y3="-2.815679" z3="-1.244819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="1.164651" y3="0.513313" z3="0.735283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.285222" y3="1.844413" z3="-0.563289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="5.056205" y3="2.958478" z3="0.626092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="4.07931" y3="3.014725" z3="-0.75736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-1.239203" y3="0.387451" z3="-2.272792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="-0.053393" y3="2.307632" z3="-1.299582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="-1.964064" y3="-3.182053" z3="-0.695124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="-2.240107" y3="-2.279644" z3="-2.18516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.316532" y3="1.896931" z3="1.544997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="4.853242" y3="-0.23538" z3="-1.328306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="3.136872" y3="-0.487337" z3="-1.423347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="3.688308" y3="-0.004716" z3="2.651454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="3.26212" y3="-2.488779" z3="2.467086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="4.972815" y3="-2.194246" z3="2.532957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="4.359403" y3="-2.707319" z3="-1.516756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="4.426936" y3="-3.831014" z3="0.625569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-5.841039" y3="-3.305858" z3="-0.856509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="-4.333468" y3="-3.56179" z3="-1.764486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="-5.239725" y3="-2.032958" z3="-1.95444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3747,-1.4223,-.9013;-1.6417,2.2904,1.3332;-4.2706,-2.256,-.1122;2.2962,2.7694,-1.1791;-4.7567,1.5942,.0695;-4.7807,.0879,1.7641;-2.0673,.6218,-.3117;1.1033,1.222,.0136;4.5754,2.3929,-.075;-.9751,.284,-1.2179;-.1722,1.4754,-.6054;-1.3879,1.6149,.3591;-3.1956,-.1643,-.0124;-2.05,-2.1737,-1.1118;-3.1828,-1.4557,-.4037;2.219,1.8965,-.3103;3.4785,1.5351,.528;3.8008,.0598,.5539;-4.3672,.5721,.6868;4.0039,-.6581,-.7668;3.843,-.5721,1.7358;4.0892,-2.0433,1.8935;4.2246,-2.1391,-.5998;4.2625,-2.7571,.5815;-4.9464,-2.8157,-1.2448;1.1647,.5133,.7353;5.2852,1.8444,-.5633;5.0562,2.9585,.6261;4.0793,3.0147,-.7574;-1.2392,.3875,-2.2728;-.0534,2.3076,-1.2996;-1.9641,-3.1821,-.6951;-2.2401,-2.2796,-2.1852;3.3165,1.8969,1.545;4.8532,-.2354,-1.3283;3.1369,-.4873,-1.4233;3.6883,-.0047,2.6515;3.2621,-2.4888,2.4671;4.9728,-2.1942,2.533;4.3594,-2.7073,-1.5168;4.4269,-3.831,.6256;-5.841,-3.3059,-.8565;-4.3335,-3.5618,-1.7645;-5.2397,-2.033,-1.9544;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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11.156107 9.632735 10.165323 1.785303 1.787376 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3486433 0.1147531 0.0975563</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.345849" y3="-1.388433" z3="-1.010066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-1.591837" y3="2.203777" z3="1.423812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-4.207784" y3="-2.306479" z3="-0.150449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.266126" y3="2.880678" z3="-1.115633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-4.744573" y3="1.513525" z3="0.225134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.661329" y3="-0.047435" z3="1.867784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.04393" y3="0.605853" z3="-0.282452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="1.127379" y3="1.226338" z3="-0.01648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.600248" y3="2.378971" z3="-0.170899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-0.973503" y3="0.322923" z3="-1.232941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-0.166973" y3="1.495075" z3="-0.589162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.357105" y3="1.576335" z3="0.413613">
                              <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="a14" x3="-2.017804" y3="-2.151676" z3="-1.205424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-3.137731" y3="-1.479619" z3="-0.434946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.223035" y3="1.94247" z3="-0.314281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.505086" y3="1.560565" z3="0.483553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="3.791973" y3="0.079053" z3="0.551414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-4.307818" y3="0.480073" z3="0.789302">
                              <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="a21" x3="3.812585" y3="-0.517395" z3="1.752765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="4.007014" y3="-1.990092" z3="1.958743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="4.118783" y3="-2.173896" z3="-0.52992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="4.13372" y3="-2.754597" z3="0.67062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a34" x3="3.380696" y3="1.96025" z3="1.492387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a35" x3="4.853127" y3="-0.332988" z3="-1.308216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a36" x3="3.127243" y3="-0.495317" z3="-1.419376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a37" x3="3.676739" y3="0.083282" z3="2.649897">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a38" x3="3.173161" y3="-2.384024" z3="2.559233">
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                           <atom elementType="H" id="a39" x3="4.894325" y3="-2.151418" z3="2.590777">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a40" x3="4.219852" y3="-2.777196" z3="-1.428605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a41" x3="4.244503" y3="-3.83332" z3="0.749109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a42" x3="-5.795604" y3="-3.326185" z3="-0.900443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a43" x3="-4.307427" y3="-3.549446" z3="-1.848365">
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                           <atom elementType="H" id="a44" x3="-5.215358" y3="-2.013839" z3="-1.962453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3458,-1.3884,-1.0101;-1.5918,2.2038,1.4238;-4.2078,-2.3065,-.1504;2.2661,2.8807,-1.1156;-4.7446,1.5135,.2251;-4.6613,-.0474,1.8678;-2.0439,.6059,-.2825;1.1274,1.2263,-.0165;4.6002,2.379,-.1709;-.9735,.3229,-1.2329;-.167,1.4951,-.5892;-1.3571,1.5763,.4136;-3.1532,-.2078,.0153;-2.0178,-2.1517,-1.2054;-3.1377,-1.4796,-.4349;2.223,1.9425,-.3143;3.5051,1.5606,.4836;3.792,.0791,.5514;-4.3078,.4801,.7893;3.9749,-.6893,-.7447;3.8126,-.5174,1.7528;4.007,-1.9901,1.9587;4.1188,-2.1739,-.5299;4.1337,-2.7546,.6706;-4.9084,-2.8226,-1.2889;1.2211,.4699,.6518;5.1599,1.8329,-.8281;5.2439,2.7891,.507;4.0865,3.1225,-.7044;-1.2674,.4708,-2.2745;-.0749,2.3594,-1.2473;-1.9076,-3.1756,-.8349;-2.2376,-2.2142,-2.2765;3.3807,1.9603,1.4924;4.8531,-.333,-1.3082;3.1272,-.4953,-1.4194;3.6767,.0833,2.6499;3.1732,-2.384,2.5592;4.8943,-2.1514,2.5908;4.2199,-2.7772,-1.4286;4.2445,-3.8333,.7491;-5.7956,-3.3262,-.9004;-4.3074,-3.5494,-1.8484;-5.2154,-2.0138,-1.9625;</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.distmat">
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11.088576 9.481081 10.007600 1.785161 1.787580 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3442294 0.1162344 0.0992986</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.408939" y3="-1.43496" z3="-0.806007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-1.696201" y3="2.370595" z3="1.249786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-4.328555" y3="-2.208932" z3="-0.088773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.317311" y3="2.660414" z3="-1.229598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-4.776939" y3="1.6589" z3="-0.053771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.877747" y3="0.195798" z3="1.675792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.09877" y3="0.644472" z3="-0.342093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="1.068449" y3="1.227885" z3="0.045936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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11.249530 9.785496 10.343091 1.785321 1.787086 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3526377 0.1131034 0.0959322</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.385788" y3="-1.416693" z3="-0.887962">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O" id="a2" x3="-1.659061" y3="2.305995" z3="1.3238">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-4.283167" y3="-2.247552" z3="-0.114429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.295585" y3="2.739176" z3="-1.198374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-4.769333" y3="1.604596" z3="0.064947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.79756" y3="0.09338" z3="1.755676">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.081319" y3="0.63144" z3="-0.31729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="1.088559" y3="1.226657" z3="0.024698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.569046" y3="2.379614" z3="-0.066971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-0.983915" y3="0.287874" z3="-1.215323">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-0.182121" y3="1.479971" z3="-0.602899">
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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>
                           <atom elementType="C" id="a14" x3="-2.059938" y3="-2.166824" z3="-1.109693">
                              <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="a16" x3="2.211902" y3="1.885718" z3="-0.313037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.466411" y3="1.5250" z3="0.5285">
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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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                              <property dictRef="g:atomicType">
                                 <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>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
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</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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0.000000 2.979444 3.357392 6.158971 3.168846 6.045089 6.035344 3.399113 1.013147 3.981166 2.914364 2.123035 2.796043 4.473200 4.589445 4.909650 2.032641 2.539059 2.711448 5.522031 3.469570 3.089348 4.102255 4.329332 4.571824 7.240421 0.000000 6.563138 7.218792 10.426970 3.228344 10.097004 10.498164 7.488305 4.294485 1.022157 6.517524 5.503499 6.768891 8.758885 8.401839 9.112067 3.103931 2.129490 2.551710 9.841196 2.812912 3.586233 4.697848 4.097658 4.807938 11.288220 4.542042 0.000000 7.124341 6.735058 10.687691 3.278322 9.888178 10.282835 7.527667 4.336489 1.021844 6.823458 5.540795 6.556894 8.819451 8.916351 9.380336 3.147168 2.124728 3.173499 9.690895 4.029488 3.907150 5.263812 5.323196 5.785879 11.678435 4.578568 1.648639 0.000000 6.278176 6.182760 9.903733 1.872506 9.024983 9.701530 6.634290 3.581650 1.041657 5.769855 4.546364 5.789295 7.995645 8.031068 8.543715 2.236770 2.060120 3.224589 8.943827 3.625048 4.362698 5.686214 5.107012 5.886408 10.760316 4.142562 1.683534 1.684991 0.000000 2.429444 4.097298 4.565503 4.381998 4.402957 5.380580 2.141396 3.378314 6.527162 1.092429 2.259419 2.908001 3.040896 2.922580 3.264958 4.244428 5.595494 5.788139 4.314232 5.564679 6.552573 7.211307 6.276301 6.983085 5.008974 3.862717 6.938243 7.362895 6.121159 0.000000 3.762994 3.073894 6.326759 2.393924 4.956086 6.059400 2.806629 2.058877 4.788229 2.225266 1.090358 2.238528 4.201949 4.907356 4.975914 2.510366 4.046427 4.836762 5.060864 5.065475 5.729993 6.826691 6.234342 6.943302 7.088344 2.972639 5.448808 5.460163 4.248962 2.458691 0.000000 2.380582 5.849275 2.551044 7.314624 5.586800 4.962663 3.826689 5.412792 8.609138 3.640884 4.990658 4.947753 3.330510 1.094395 2.132689 6.581542 7.295882 6.733665 4.665548 6.497597 6.827958 6.718223 6.321067 6.423290 3.049885 5.062519 8.838376 9.406866 8.647353 3.965614 5.842952 0.000000 2.420907 5.796942 2.906463 6.832332 5.144789 5.257754 3.455585 5.312079 8.516008 3.012695 4.563341 4.726639 3.179153 1.095125 2.178471 6.374378 7.373741 7.028110 4.573399 6.612852 7.440935 7.559076 6.690178 7.122257 2.921455 5.294437 8.754684 9.386577 8.348887 2.842216 5.152315 1.763816 0.000000 5.519936 4.988938 8.800910 3.046912 8.216026 8.303240 5.837965 2.769759 2.106685 5.347210 4.118041 4.865509 7.006099 7.230743 7.563797 2.157795 1.091385 2.142514 7.846948 3.512096 2.531909 4.030869 4.659350 4.846316 9.907404 2.669815 2.860783 2.221420 2.702136 6.125574 4.426898 7.652787 7.874424 0.000000 5.394828 7.473753 9.439755 3.916538 9.895760 10.138705 7.062481 4.256334 2.903243 5.863827 5.367043 6.738770 8.172024 7.188344 8.196619 3.529551 2.901130 2.172455 9.487551 1.102470 3.239772 3.769912 2.133935 3.217305 10.149592 4.331493 2.249924 3.759035 3.313105 6.201928 5.527290 7.472909 7.439733 3.883610 0.000000 3.684868 6.204882 7.740427 3.357642 8.322453 8.574667 5.459456 3.051308 3.490068 4.207089 3.957319 5.325092 6.516093 5.472010 6.489072 2.793577 2.833552 2.156155 7.888446 1.100806 3.238938 3.785941 2.142574 3.231360 8.424323 3.145134 3.309520 4.456285 3.652310 4.553836 4.261430 5.823436 5.719999 3.815228 1.739410 0.000000 5.575964 5.979516 8.728542 4.934167 8.992144 8.534578 6.521278 3.899039 3.727787 6.072618 5.273514 5.822370 7.398631 7.198741 7.668076 3.818507 2.631838 2.101766 8.329405 3.494127 1.088212 2.211684 3.925990 3.491717 9.886722 3.218994 3.987337 3.850577 4.576594 6.979628 5.920023 7.299628 7.978666 2.231900 4.148382 4.140847 0.000000 5.099195 7.002899 8.013379 6.474960 9.367919 8.533656 6.821319 4.976640 5.646158 6.299807 6.116477 6.605779 7.352384 6.450556 7.179659 5.308115 4.474078 3.231344 8.468127 3.789188 2.132109 1.100747 3.233507 2.151849 9.055761 4.099945 5.613841 6.035865 6.419170 7.170934 6.972392 6.186220 7.237329 4.486234 4.689653 4.377267 2.527242 0.000000 6.429674 8.127232 9.658331 6.744993 10.770210 10.094759 8.140628 5.767418 5.269922 7.484639 7.082660 7.767597 8.838126 7.948013 8.742497 5.697487 4.487970 3.220485 9.959965 3.766759 2.131463 1.101164 3.221296 2.151571 10.671563 5.047391 5.029346 5.509572 6.195511 8.289223 7.778283 7.755164 8.647137 4.519911 4.328224 4.684229 2.541275 1.737269 0.000000 4.994938 8.359448 8.807252 5.843012 10.253148 10.155463 7.386497 5.365422 5.288816 6.165443 6.270876 7.477532 8.163546 6.494259 7.777764 5.224484 4.789883 3.500119 9.629526 2.210987 3.924955 3.484953 1.087213 2.101185 9.359628 5.133146 4.726668 6.112046 5.719345 6.475466 6.710102 6.448330 6.688913 5.626184 2.530803 2.535700 5.012839 4.138264 4.128120 0.000000 5.640394 8.710553 8.939847 7.157378 10.745571 10.140866 7.992737 6.118905 6.246075 7.086546 7.173106 8.030326 8.550364 6.970590 8.106333 6.219710 5.449878 3.941083 9.902528 3.490953 3.492284 2.217843 2.098941 1.087316 9.676763 5.501855 5.816718 6.834147 6.948071 7.676634 7.872997 6.627596 7.453299 5.907163 4.114389 4.128687 4.392441 2.559984 2.571959 2.420312 0.000000 5.779578 7.336127 2.029988 10.148883 5.114443 4.415667 5.477082 8.333514 11.894225 6.059432 7.422234 6.750539 4.195492 3.963418 3.270493 9.603319 10.583889 10.310853 4.431176 10.208895 10.402824 10.414554 10.173705 10.266203 1.091536 8.137996 12.284674 12.633710 11.768915 6.072254 8.079949 3.873904 3.978568 10.795820 11.149799 9.435064 10.680497 9.762950 11.423490 10.285111 10.449247 0.000000 4.579379 7.147447 2.107137 9.163228 5.492625 5.091717 4.972682 7.451988 10.837991 5.131549 6.632465 6.321686 3.986397 2.748036 2.756286 8.638922 9.591436 9.198185 4.805478 8.894692 9.390908 9.337256 8.788251 8.990099 1.096488 7.291485 11.118132 11.655502 10.716189 5.039159 7.276678 2.620135 2.493379 9.951699 9.791267 8.088182 9.822389 8.793606 10.374952 8.782567 9.144253 1.778305 0.000000 5.023785 6.521611 2.093491 8.965630 4.190768 4.302740 4.457408 7.403178 10.935141 4.918285 6.318430 5.794671 3.386954 3.308598 2.643575 8.592522 9.742540 9.624446 3.814499 9.444241 9.934025 10.134041 9.608350 9.916266 1.096568 7.410515 11.341251 11.712659 10.679639 4.697971 6.805993 3.693151 3.030755 10.047689 10.293107 8.553948 10.262059 9.641143 11.200226 9.687670 10.234109 1.785318 1.787249 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3494128 0.1141863 0.0971543</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.27536" y3="-1.348856" z3="-1.188057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-1.452269" y3="1.984716" z3="1.656386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-4.098556" y3="-2.393307" z3="-0.253414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.280596" y3="2.930397" z3="-1.154816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-4.638687" y3="1.385825" z3="0.45904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.572751" y3="-0.341544" z3="1.924832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-1.944365" y3="0.5212" z3="-0.148884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="1.220449" y3="1.222748" z3="-0.044366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.64955" y3="2.325207" z3="-0.398306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-0.945203" y3="0.367944" z3="-1.192177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-0.117803" y3="1.494707" z3="-0.48952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.249218" y3="1.44369" z3="0.588181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-3.0513" y3="-0.309809" z3="0.079766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-1.941829" y3="-2.127708" z3="-1.348475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-3.037763" y3="-1.536634" z3="-0.483538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.283729" y3="1.984908" z3="-0.364454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.580419" y3="1.606492" z3="0.408272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="3.77037" y3="0.122594" z3="0.578155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-4.208262" y3="0.295145" z3="0.91271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="3.796926" y3="-0.712725" z3="-0.68473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="3.80302" y3="-0.410538" z3="1.806955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="3.862091" y3="-1.886833" z3="2.071663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="3.890756" y3="-2.190239" z3="-0.411772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="3.919503" y3="-2.712635" z3="0.81524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-4.851584" y3="-2.772301" z3="-1.412587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="1.372868" y3="0.445074" z3="0.587457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.193733" y3="1.727783" z3="-1.020327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="5.311629" y3="2.830225" z3="0.19823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="4.05072" y3="3.015863" z3="-0.934635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-1.318535" y3="0.609703" z3="-2.190037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="-0.108431" y3="2.419446" z3="-1.067579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="-1.797124" y3="-3.174455" z3="-1.05907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="-2.223184" y3="-2.122179" z3="-2.407469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.487675" y3="2.079209" z3="1.386829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="4.63487" y3="-0.399705" z3="-1.324587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="2.904575" y3="-0.493888" z3="-1.29286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="3.781786" y3="0.242349" z3="2.677777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="2.990534" y3="-2.180685" z3="2.677922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="4.726244" y3="-2.105213" z3="2.716735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="3.934641" y3="-2.840444" z3="-1.282259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="3.987751" y3="-3.790606" z3="0.942307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-5.695149" y3="-3.365463" z3="-1.05348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="-4.26163" y3="-3.381227" z3="-2.107858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="-5.227432" y3="-1.88723" z3="-1.940202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
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                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
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                              <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="H" id="a33" x3="-2.228154" y3="-2.118322" z3="-2.349499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a34" x3="3.421644" y3="1.991216" z3="1.456009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="4.778167" y3="-0.382565" z3="-1.314446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="3.048774" y3="-0.544575" z3="-1.381974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="3.732467" y3="0.135727" z3="2.656794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a38" x3="3.23868" y3="-2.332194" z3="2.656225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a39" x3="4.95855" y3="-2.095431" z3="2.603926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="4.123371" y3="-2.831004" z3="-1.362767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="4.224534" y3="-3.829931" z3="0.840348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-5.736055" y3="-3.385449" z3="-0.958405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="-4.25598" y3="-3.522413" z3="-1.933935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="-5.22183" y3="-2.019994" z3="-1.986627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3417,-1.3384,-1.0499;-1.6054,2.1665,1.4871;-4.1776,-2.3308,-.1982;2.2344,2.9114,-1.0959;-4.7636,1.4704,.3133;-4.6163,-.1277,1.9141;-2.0593,.6207,-.2678;1.1125,1.2497,.0056;4.6114,2.3214,-.2433;-.9862,.3712,-1.2261;-.1865,1.5292,-.5519;-1.3724,1.5722,.4569;-3.1531,-.219,.0203;-2.0072,-2.1053,-1.2772;-3.1263,-1.4766,-.4705;2.2079,1.9647,-.3075;3.5013,1.5599,.4541;3.7697,.0766,.5554;-4.298,.4298,.8394;3.9118,-.7252,-.7245;3.8362,-.4874,1.7708;4.0432,-1.9536,2.0082;4.0592,-2.2044,-.4769;4.1163,-2.7532,.7373;-4.8746,-2.8368,-1.3429;1.2103,.494,.6738;5.1158,1.7342,-.9122;5.2957,2.7059,.4097;4.1475,3.0745,-.7893;-1.2821,.5448,-2.2631;-.1004,2.4117,-1.1864;-1.8887,-3.1442,-.9551;-2.2282,-2.1183,-2.3495;3.4216,1.9912,1.456;4.7782,-.3826,-1.3144;3.0488,-.5446,-1.382;3.7325,.1357,2.6568;3.2387,-2.3322,2.6562;4.9585,-2.0954,2.6039;4.1234,-2.831,-1.3628;4.2245,-3.8299,.8403;-5.7361,-3.3854,-.9584;-4.256,-3.5224,-1.9339;-5.2218,-2.02,-1.9866;</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.distmat">
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9.401049 10.025041 1.784975 1.786870 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3420263 0.1164030 0.0999270</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.342175" y3="-1.359581" z3="-1.054507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-1.588707" y3="2.18635" z3="1.448367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-4.180597" y3="-2.321695" z3="-0.164745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.256949" y3="2.904569" z3="-1.101916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-4.751204" y3="1.480982" z3="0.29705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.619487" y3="-0.120583" z3="1.897934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.048576" y3="0.614393" z3="-0.28207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="1.122167" y3="1.234173" z3="-0.020566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.603463" y3="2.349313" z3="-0.208896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-0.981095" y3="0.351153" z3="-1.242305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-0.173899" y3="1.51342" z3="-0.582149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.359633" y3="1.576354" z3="0.426671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-3.144987" y3="-0.217551" z3="0.016251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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9.481136 10.009063 1.785260 1.787539 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3428605 0.1164399 0.0998020</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-4.249708" y3="-2.297437" z3="-0.192661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.252166" y3="2.788291" z3="-1.191662">
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                                 <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="O" id="a6" x3="-4.793636" y3="-0.125474" z3="1.793027">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.057883" y3="0.589669" z3="-0.22973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="1.116497" y3="1.199079" z3="0.00629">
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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>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.001993" y3="0.329743" z3="-1.199237">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a11" x3="-0.184206" y3="1.483195" z3="-0.536339">
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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>
                           <atom elementType="C" id="a14" x3="-2.056304" y3="-2.134152" z3="-1.24924">
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                                 <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>
                           <atom elementType="C" id="a17" x3="3.492187" y3="1.544108" z3="0.461152">
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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>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
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</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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0.000000 2.429614 4.090066 4.542872 4.359631 4.348482 5.358564 2.138140 3.375642 6.488208 1.092899 2.259816 2.903278 3.019416 2.912761 3.244760 4.241309 5.605690 5.841312 4.278990 5.628832 6.621109 7.298461 6.396398 7.108179 4.986734 3.883984 6.783376 7.382421 6.120095 0.000000 3.765973 3.067332 6.317528 2.389154 4.909309 6.086665 2.806472 2.056111 4.781663 2.224330 1.090577 2.236861 4.195680 4.904628 4.969400 2.503583 4.030389 4.841509 5.053249 5.114180 5.708219 6.812869 6.302899 6.982517 7.074516 2.967905 5.355965 5.524419 4.268459 2.457444 0.000000 2.382433 5.866425 2.555747 7.301101 5.589070 4.962378 3.822540 5.420561 8.570512 3.639669 4.994050 4.953942 3.331220 1.094619 2.132618 6.594214 7.335351 6.765505 4.666067 6.426604 6.939583 6.823310 6.284718 6.468096 3.069487 5.107665 8.675279 9.418986 8.647283 3.958642 5.842590 0.000000 2.420125 5.811605 2.905909 6.804016 5.136361 5.235926 3.463698 5.313328 8.459000 3.015720 4.566720 4.735728 3.180999 1.095285 2.178165 6.374739 7.400055 7.085529 4.561112 6.615642 7.563036 7.701578 6.761426 7.255090 2.929882 5.333916 8.565948 9.380368 8.333830 2.837424 5.150416 1.763388 0.000000 5.633525 4.985120 8.906180 2.990060 8.205427 8.452556 5.865470 2.803470 2.111939 5.387362 4.117694 4.871698 7.070269 7.339448 7.655933 2.144077 1.091868 2.141793 7.914181 3.499097 2.548541 4.049217 4.659428 4.855289 10.007541 2.740920 2.914550 2.238384 2.637361 6.152400 4.382384 7.790373 7.968548 0.000000 5.305684 7.394453 9.340643 3.982029 9.817947 10.081824 6.994570 4.175961 2.802774 5.834254 5.338977 6.671768 8.091461 7.105992 8.106928 3.510327 2.847353 2.157754 9.414484 1.102654 3.235540 3.776827 2.138844 3.223438 10.084226 4.201122 2.091994 3.573410 3.357147 6.232339 5.562709 7.364631 7.396582 3.830717 0.000000 3.574922 6.128821 7.625652 3.466196 8.249366 8.497838 5.392842 2.978908 3.442656 4.189656 3.948828 5.262608 6.428117 5.375864 6.386578 2.813361 2.818749 2.154443 7.807645 1.100890 3.233403 3.770723 2.145008 3.224378 8.349655 3.004921 3.171386 4.374812 3.736626 4.613351 4.334395 5.691379 5.676624 3.810372 1.741374 0.000000 5.725791 5.820961 8.803153 4.927754 8.894370 8.560330 6.483049 3.883290 3.764847 6.110453 5.237410 5.724596 7.396670 7.332920 7.732707 3.816873 2.648429 2.101850 8.296970 3.493777 1.088284 2.215458 3.931836 3.496276 9.992362 3.204946 4.114705 3.833598 4.585474 7.039173 5.871829 7.471209 8.127725 2.260461 4.138540 4.136921 0.000000 5.222849 6.750011 8.005052 6.484468 9.195933 8.403703 6.711930 4.908883 5.649350 6.311204 6.047436 6.431006 7.260771 6.555149 7.170670 5.295524 4.474303 3.218726 8.325505 3.768081 2.134123 1.101201 3.225105 2.151470 9.121764 3.997572 5.669324 5.976807 6.446409 7.240949 6.925804 6.323979 7.396209 4.517167 4.680814 4.336600 2.543775 0.000000 6.535623 7.915631 9.652139 6.784703 10.625918 9.998293 8.057860 5.720199 5.294289 7.510330 7.039890 7.628667 8.767989 8.038628 8.738911 5.704528 4.499074 3.227214 9.846746 3.780947 2.132189 1.100818 3.231562 2.151391 10.733584 4.961671 5.157018 5.426134 6.245643 8.374164 7.761522 7.865506 8.791566 4.536320 4.360013 4.685741 2.535033 1.737409 0.000000 4.961434 8.265452 8.719020 5.952244 10.200281 10.056858 7.347964 5.319453 5.217875 6.208603 6.291712 7.421591 8.098844 6.463652 7.711972 5.251549 4.773764 3.500542 9.553330 2.212572 3.930794 3.487208 1.087360 2.102030 9.344671 5.017045 4.604034 5.946920 5.786152 6.617510 6.810782 6.362453 6.744487 5.623082 2.537129 2.547280 5.018860 4.130969 4.137307 0.000000 5.722242 8.541147 8.909869 7.232803 10.650155 10.019531 7.938228 6.074255 6.206856 7.145989 7.170041 7.927429 8.488538 7.046996 8.091442 6.238686 5.442959 3.937537 9.801405 3.487948 3.495034 2.218436 2.098606 1.087535 9.740996 5.398436 5.796245 6.688716 6.999679 7.826603 7.924824 6.687879 7.619175 5.918281 4.122241 4.124343 4.396957 2.567282 2.562119 2.420783 0.000000 5.772182 7.363406 2.030068 10.134956 5.162483 4.359664 5.488976 8.341314 11.865162 6.058680 7.428285 6.766679 4.206767 3.953950 3.273057 9.610919 10.604516 10.304949 4.435740 10.134586 10.438326 10.426134 10.118875 10.249701 1.091661 8.169829 12.126403 12.678795 11.773243 6.058688 8.080733 3.853053 3.967533 10.897905 11.051212 9.326016 10.764674 9.777772 11.434892 10.206295 10.441090 0.000000 4.557537 7.124319 2.108144 9.090051 5.445673 5.020532 4.929877 7.422199 10.761372 5.079389 6.586117 6.285502 3.946951 2.727194 2.728401 8.605146 9.593993 9.219605 4.750670 8.846908 9.487620 9.452658 8.803886 9.079555 1.096268 7.309119 10.912422 11.640746 10.667796 4.959482 7.212450 2.637512 2.444709 10.037538 9.701506 7.987119 9.961012 8.934369 10.497816 8.773592 9.269735 1.778540 0.000000 5.085441 6.526870 2.091761 8.980086 4.150869 4.171687 4.481780 7.442855 10.944712 4.957107 6.348297 5.810042 3.387017 3.375409 2.671070 8.632098 9.799757 9.691751 3.745774 9.486026 10.031524 10.235509 9.698366 10.031747 1.097040 7.477171 11.230167 11.790613 10.719688 4.726845 6.825385 3.759955 3.113489 10.154875 10.309654 8.569359 10.376120 9.734296 11.299294 9.782448 10.375466 1.786174 1.786497 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3484198 0.1138427 0.0982216</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.355631" y3="-1.35484" z3="-1.075324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-1.582036" y3="2.148845" z3="1.498853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-4.194969" y3="-2.325151" z3="-0.194148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.243547" y3="2.876142" z3="-1.133599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-4.737664" y3="1.483914" z3="0.337335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.655732" y3="-0.166286" z3="1.890692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.053263" y3="0.604969" z3="-0.253268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="1.120584" y3="1.225123" z3="-0.01156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.604207" y3="2.325026" z3="-0.25166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-0.994709" y3="0.35978" z3="-1.226882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-0.18195" y3="1.510143" z3="-0.553106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.359351" y3="1.554015" z3="0.466449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-3.153257" y3="-0.227435" z3="0.028764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-2.026825" y3="-2.113519" z3="-1.287946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-3.137013" y3="-1.481082" z3="-0.470968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.214904" y3="1.943197" z3="-0.330903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.501105" y3="1.557339" z3="0.44786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="3.780691" y3="0.079555" z3="0.560352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-4.301745" y3="0.419561" z3="0.843063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="3.957549" y3="-0.715258" z3="-0.717907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="3.82277" y3="-0.48454" z3="1.776084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="4.033175" y3="-1.950595" z3="2.01369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="4.129094" y3="-2.191786" z3="-0.471704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="4.162778" y3="-2.743157" z3="0.742297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-4.917406" y3="-2.806024" z3="-1.333734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="1.217662" y3="0.479493" z3="0.667622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.128995" y3="1.740168" z3="-0.90681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="5.270074" y3="2.733117" z3="0.407396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="4.134561" y3="3.070587" z3="-0.799284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-1.304879" y3="0.543014" z3="-2.258257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="-0.10102" y3="2.397425" z3="-1.181732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="-1.911581" y3="-3.153873" z3="-0.968668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="-2.258205" y3="-2.124295" z3="-2.358215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.41221" y3="1.9961" z3="1.444316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="4.827367" y3="-0.350815" z3="-1.289774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="3.100693" y3="-0.548584" z3="-1.38799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="3.692269" y3="0.137265" z3="2.659509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="3.206558" y3="-2.340059" z3="2.627151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="4.925413" y3="-2.088362" z3="2.644178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="4.230516" y3="-2.8144" z3="-1.357045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="4.290182" y3="-3.817997" z3="0.845345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-5.766707" y3="-3.368901" z3="-0.942413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="-4.310815" y3="-3.472643" z3="-1.957968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="-5.284149" y3="-1.974177" z3="-1.947091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
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                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a31" x3="-0.098433" y3="2.392426" z3="-1.192994">
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                                 <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="H" id="a33" x3="-2.258763" y3="-2.132789" z3="-2.348369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.403508" y3="1.989516" z3="1.451175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="4.829867" y3="-0.343348" z3="-1.291764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="3.104027" y3="-0.546582" z3="-1.390644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="3.689015" y3="0.127454" z3="2.659229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="3.209925" y3="-2.351181" z3="2.617253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a39" x3="4.927928" y3="-2.094355" z3="2.638291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="4.242508" y3="-2.808136" z3="-1.366745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="4.301712" y3="-3.819383" z3="0.832087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-5.767876" y3="-3.370458" z3="-0.933975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="-4.309216" y3="-3.47913" z3="-1.945004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="-5.283278" y3="-1.981054" z3="-1.945091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3576,-1.3585,-1.0665;-1.5846,2.158,1.4869;-4.1987,-2.3218,-.1873;2.2463,2.8745,-1.132;-4.7366,1.4951,.3217;-4.6639,-.1459,1.8847;-2.0555,.6075,-.2595;1.1186,1.2243,-.0134;4.6022,2.329,-.2383;-.9947,.3557,-1.2293;-.1822,1.5086,-.5599;-1.3614,1.5589,.4571;-3.1565,-.2223,.0261;-2.0292,-2.1167,-1.2778;-3.1402,-1.4791,-.466;2.214,1.9415,-.3292;3.4982,1.5555,.4532;3.7806,.0776,.56;-4.3053,.4323,.8344;3.9613,-.7122,-.7209;3.8219,-.4909,1.7738;4.0364,-1.9571,2.0066;4.1375,-2.189,-.4794;4.1709,-2.7446,.7327;-4.9178,-2.8093,-1.3262;1.2133,.4795,.6671;5.1295,1.7489,-.8955;5.2662,2.7333,.4249;4.1315,3.0769,-.7831;-1.3019,.5338,-2.2624;-.0984,2.3924,-1.193;-1.9151,-3.1554,-.953;-2.2588,-2.1328,-2.3484;3.4035,1.9895,1.4512;4.8299,-.3433,-1.2918;3.104,-.5466,-1.3906;3.689,.1275,2.6592;3.2099,-2.3512,2.6173;4.9279,-2.0944,2.6383;4.2425,-2.8081,-1.3667;4.3017,-3.8194,.8321;-5.7679,-3.3705,-.934;-4.3092,-3.4791,-1.945;-5.2833,-1.9811,-1.9451;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.118931 2.561228 0.000000 2.849225 4.411628 1.381367 6.957854 3.466236 3.102471 2.360838 5.064697 8.631271 2.924453 4.205381 3.639466 1.349874 1.516540 0.000000 4.248128 4.216017 7.701878 1.231315 6.995242 7.520965 4.473559 1.346842 2.421121 3.690651 2.445937 3.680848 5.800909 5.947556 6.355100 0.000000 5.066311 5.221759 8.642099 2.412461 8.236028 8.459587 5.678868 2.447415 1.515023 4.945336 3.817589 4.859655 6.901281 6.858048 7.356791 1.552460 0.000000 4.672536 5.828598 8.365714 3.611025 8.637594 8.550742 5.917092 2.954659 2.526046 5.107122 4.359576 5.352139 6.964072 6.476587 7.167578 2.592045 1.508356 0.000000 4.733365 3.287273 2.939478 7.263254 1.256355 1.251444 2.507845 5.546634 9.170206 3.901896 4.483604 3.174598 1.549706 4.017406 2.588836 6.792181 7.893174 8.098370 0.000000 4.380626 6.623408 8.334308 3.996855 9.033922 9.027981 6.177047 3.511666 3.145258 5.095211 4.703914 5.905689 7.173625 6.178054 7.147348 3.201341 2.595232 1.515643 8.489167 0.000000 5.127186 6.027402 8.457453 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11.193255 9.579100 10.147128 1.785395 1.786905 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3438116 0.1155359 0.0994535</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.362948" y3="-1.358706" z3="-1.081153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-1.574852" y3="2.143777" z3="1.494162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-4.200327" y3="-2.323691" z3="-0.188544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.244141" y3="2.87539" z3="-1.13341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-4.724414" y3="1.50052" z3="0.339888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.66241" y3="-0.154767" z3="1.88847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.056347" y3="0.60561" z3="-0.260339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="1.119404" y3="1.218378" z3="-0.021975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.601357" y3="2.328219" z3="-0.241076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-0.999132" y3="0.356669" z3="-1.234872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-0.182983" y3="1.505621" z3="-0.562997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.357719" y3="1.551407" z3="0.459186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-3.156515" y3="-0.224694" z3="0.027518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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9.655602 11.204665 9.615945 10.175324 1.785532 1.786917 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3436435 0.1153992 0.0994581</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O" id="a4" x3="2.244204" y3="2.876184" z3="-1.131593">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O" id="a5" x3="-4.722518" y3="1.503844" z3="0.336508">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="O" id="a6" x3="-4.667507" y3="-0.15289" z3="1.883763">
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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>
                           <atom elementType="N" id="a8" x3="1.119656" y3="1.218441" z3="-0.021027">
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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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                                 <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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                              <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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                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
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</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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0.000000 2.429746 4.097363 4.569032 4.401208 4.401346 5.384335 2.141494 3.375778 6.498337 1.092467 2.259188 2.907930 3.042774 2.920813 3.267121 4.254711 5.613011 5.839572 4.315707 5.638360 6.608761 7.284037 6.357650 7.063579 5.016098 3.862798 6.684578 7.435196 6.186953 0.000000 3.762042 3.074170 6.328728 2.394775 4.948871 6.066134 2.807566 2.058422 4.797555 2.225487 1.090407 2.239003 4.203702 4.906082 4.977280 2.509414 4.042613 4.846991 5.061888 5.139486 5.698222 6.801217 6.289155 6.957341 7.093879 2.973060 5.270689 5.617925 4.308330 2.459327 0.000000 2.380809 5.852188 2.547970 7.332057 5.590181 4.967040 3.829112 5.409998 8.552526 3.640651 4.990702 4.949756 3.332263 1.094326 2.132618 6.592182 7.318357 6.730874 4.668407 6.380515 6.897581 6.766571 6.166501 6.347243 3.045527 5.062896 8.584793 9.392717 8.693989 3.963626 5.842874 0.000000 2.420032 5.792079 2.910449 6.848896 5.143986 5.256313 3.450625 5.303833 8.457988 3.006883 4.557184 4.721229 3.176488 1.095030 2.178974 6.382055 7.395514 7.069538 4.571510 6.601623 7.537969 7.671235 6.688336 7.178368 2.929341 5.289987 8.473230 9.386670 8.402736 2.835170 5.146272 1.763850 0.000000 5.636542 4.978539 8.892090 2.962161 8.213280 8.359558 5.883983 2.821063 2.098805 5.405627 4.137466 4.880195 7.066159 7.341127 7.651400 2.140685 1.092541 2.142942 7.882188 3.511129 2.536390 4.035735 4.661283 4.849737 10.001505 2.776056 2.924819 2.254702 2.584706 6.170577 4.403226 7.786728 7.973682 0.000000 5.301855 7.418078 9.317023 4.135019 9.870162 10.021111 7.033198 4.225401 2.878286 5.876562 5.397002 6.708686 8.101765 7.097228 8.102183 3.605221 2.901110 2.169728 9.414631 1.102973 3.231251 3.758356 2.132176 3.210072 10.068283 4.190656 2.146567 3.538673 3.532404 6.283163 5.643752 7.327285 7.403742 3.871834 0.000000 3.580606 6.127885 7.619459 3.545064 8.281415 8.449588 5.415264 2.995924 3.440554 4.211844 3.970745 5.274406 6.435234 5.380627 6.390475 2.851559 2.824527 2.156826 7.803936 1.100438 3.244564 3.793597 2.143896 3.236333 8.347722 2.973135 3.095611 4.322448 3.823378 4.634921 4.360963 5.682699 5.689213 3.821730 1.740482 0.000000 5.705599 5.749783 8.733438 4.896756 8.827622 8.390837 6.457133 3.864818 3.752610 6.092972 5.216482 5.680687 7.337483 7.301250 7.679165 3.792536 2.634806 2.101756 8.194720 3.493334 1.088173 2.211792 3.926505 3.491800 9.929623 3.195241 4.170550 3.775282 4.553003 7.023571 5.853141 7.438887 8.103884 2.238078 4.139864 4.146431 0.000000 5.232593 6.657916 7.921019 6.503042 9.106480 8.207985 6.687873 4.903929 5.656392 6.312004 6.038412 6.381129 7.192514 6.540246 7.113715 5.299773 4.475194 3.233314 8.202469 3.792918 2.132345 1.100622 3.236134 2.151755 9.048931 3.970984 5.734052 5.901208 6.472105 7.250418 6.923339 6.307215 7.400399 4.499763 4.684108 4.393818 2.525751 0.000000 6.508778 7.841847 9.558102 6.790803 10.550227 9.814889 8.028399 5.703838 5.287374 7.491582 7.021613 7.583562 8.697986 7.994472 8.669809 5.697244 4.487993 3.218269 9.733633 3.760081 2.131018 1.101166 3.218290 2.151147 10.644608 4.926761 5.233548 5.314365 6.253058 8.359448 7.750253 7.813347 8.762137 4.517442 4.307101 4.685627 2.543155 1.737179 0.000000 4.853030 8.168829 8.555820 6.035879 10.107954 9.863386 7.264406 5.279576 5.268883 6.138725 6.243774 7.340712 7.976447 6.334451 7.574881 5.271753 4.786077 3.500427 9.415712 2.211117 3.925366 3.485173 1.087095 2.101606 9.185880 4.910126 4.662368 5.900957 5.920565 6.558934 6.788682 6.204145 6.639668 5.627087 2.534141 2.532742 5.013181 4.140562 4.125961 0.000000 5.620111 8.404891 8.705284 7.277692 10.498443 9.755880 7.832941 6.024649 6.246238 7.066292 7.106939 7.818831 8.329684 6.908415 7.923487 6.238852 5.447840 3.941142 9.606355 3.490314 3.492189 2.217680 2.098794 1.087263 9.542813 5.294251 5.889811 6.624662 7.088375 7.759429 7.884144 6.524545 7.509570 5.910819 4.108337 4.133039 4.392277 2.556911 2.574324 2.420943 0.000000 5.772493 7.343228 2.029531 10.165467 5.147872 4.417244 5.484633 8.329847 11.856016 6.064378 7.427352 6.757265 4.203398 3.956904 3.271387 9.608981 10.587415 10.265053 4.447244 10.097328 10.373231 10.335427 10.000076 10.107791 1.091449 8.131093 12.038607 12.685304 11.822045 6.083104 8.090915 3.854974 3.980428 10.887847 11.037244 9.330812 10.701411 9.706674 11.349754 10.055546 10.247327 0.000000 4.567463 7.134962 2.107414 9.165377 5.489827 5.082993 4.958227 7.434622 10.775233 5.115660 6.616760 6.307631 3.974619 2.736196 2.746103 8.633873 9.597115 9.192442 4.797732 8.819235 9.433855 9.369576 8.690025 8.942524 1.096349 7.278011 10.839148 11.659613 10.756731 5.022027 7.260985 2.610995 2.482338 10.047807 9.696805 8.001934 9.911434 8.874630 10.415431 8.624188 9.078592 1.778070 0.000000 5.048028 6.526811 2.093200 9.004967 4.195955 4.279071 4.470316 7.420766 10.928007 4.942170 6.338912 5.805880 3.392305 3.330309 2.654363 8.622039 9.774516 9.638655 3.807381 9.431479 9.956335 10.134786 9.562736 9.877849 1.096660 7.426819 11.116444 11.805410 10.764283 4.728668 6.830553 3.706902 3.062840 10.142507 10.286672 8.547786 10.306281 9.654980 11.204010 9.612743 10.173155 1.785528 1.786908 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3437300 0.1154168 0.0994400</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.362952" y3="-1.360418" z3="-1.076332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-1.574068" y3="2.14089" z3="1.49584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-4.201702" y3="-2.323066" z3="-0.188026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.243756" y3="2.874935" z3="-1.132429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-4.717534" y3="1.508698" z3="0.33901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.673614" y3="-0.154621" z3="1.87958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.056818" y3="0.605859" z3="-0.261256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="1.120264" y3="1.217562" z3="-0.020278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.601266" y3="2.329438" z3="-0.241083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-0.998135" y3="0.355101" z3="-1.233678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-0.182187" y3="1.504098" z3="-0.561428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.357489" y3="1.549871" z3="0.460034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-3.157714" y3="-0.223828" z3="0.02664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-2.035873" y3="-2.116137" z3="-1.284652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-3.144042" y3="-1.479911" z3="-0.467604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.21376" y3="1.939227" z3="-0.332631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.498113" y3="1.555972" z3="0.450652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="3.78227" y3="0.078809" z3="0.560627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-4.302409" y3="0.433335" z3="0.839071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="3.968598" y3="-0.71234" z3="-0.718503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="3.819968" y3="-0.488126" z3="1.775293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="4.035656" y3="-1.953626" z3="2.010961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="4.149659" y3="-2.18811" z3="-0.474252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="4.179331" y3="-2.742131" z3="0.738619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-4.925371" y3="-2.806559" z3="-1.325655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="1.216426" y3="0.472133" z3="0.659333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.126535" y3="1.750258" z3="-0.900822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="5.267246" y3="2.731022" z3="0.421687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="4.130636" y3="3.079394" z3="-0.783051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-1.306446" y3="0.53669" z3="-2.265879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="-0.100603" y3="2.390883" z3="-1.190685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="-1.922189" y3="-3.15602" z3="-0.963284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="-2.268828" y3="-2.128689" z3="-2.354547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.401636" y3="1.9919" z3="1.44778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="4.836926" y3="-0.341207" z3="-1.288419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="3.112175" y3="-0.550636" z3="-1.390387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="3.683084" y3="0.131377" z3="2.659384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="3.206044" y3="-2.348627" z3="2.616865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="4.923408" y3="-2.088673" z3="2.648311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="4.261418" y3="-2.807881" z3="-1.360356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="4.313971" y3="-3.816261" z3="0.839945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-5.770149" y3="-3.374545" z3="-0.931942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="-4.317413" y3="-3.469178" z3="-1.952805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="-5.298613" y3="-1.975865" z3="-1.936648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
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                  <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">0.3438434 0.1154048 0.0994303</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a33" x3="-2.268615" y3="-2.127602" z3="-2.355186">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a34" x3="3.403909" y3="1.993304" z3="1.446406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="H" id="a35" x3="4.836794" y3="-0.342898" z3="-1.288262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="3.111836" y3="-0.550769" z3="-1.390004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a37" x3="3.684457" y3="0.133272" z3="2.65932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a38" x3="3.205771" y3="-2.346374" z3="2.618714">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H" id="a39" x3="4.923346" y3="-2.087685" z3="2.649111">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a40" x3="4.258885" y3="-2.809115" z3="-1.358713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="4.311625" y3="-3.816057" z3="0.842242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a42" x3="-5.769662" y3="-3.374632" z3="-0.935017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a43" x3="-4.316417" y3="-3.468348" z3="-1.955243">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a44" x3="-5.297709" y3="-1.975119" z3="-1.938344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3628,-1.3602,-1.0764;-1.5733,2.1383,1.4988;-4.2017,-2.3237,-.1895;2.2425,2.8762,-1.1311;-4.7158,1.5092,.3417;-4.6758,-.1576,1.8786;-2.0567,.6054,-.2599;1.1207,1.2174,-.0196;4.6015,2.3289,-.2442;-.9982,.3554,-1.2327;-.1822,1.504,-.5597;-1.3572,1.5485,.4622;-3.1577,-.2245,.0273;-2.0356,-2.1158,-1.2853;-3.1439,-1.4803,-.4679;2.2136,1.9398,-.3322;3.4989,1.5564,.4496;3.7828,.0792,.5606;-4.3025,.4323,.8399;3.9682,-.7129,-.7181;3.8206,-.4869,1.7756;4.0354,-1.9524,2.0121;4.148,-2.1887,-.473;4.1778,-2.7419,.7403;-4.9247,-2.8063,-1.3278;1.2176,.4716,.6595;5.1239,1.7498,-.9062;5.2699,2.7287,.4172;4.1306,3.0801,-.7842;-1.3065,.5376,-2.2647;-.1013,2.3913,-1.1882;-1.922,-3.1559,-.9647;-2.2686,-2.1276,-2.3552;3.4039,1.9933,1.4464;4.8368,-.3429,-1.2883;3.1118,-.5508,-1.39;3.6845,.1333,2.6593;3.2058,-2.3464,2.6187;4.9233,-2.0877,2.6491;4.2589,-2.8091,-1.3587;4.3116,-3.8161,.8422;-5.7697,-3.3746,-.935;-4.3164,-3.4683,-1.9552;-5.2977,-1.9751,-1.9383;</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.distmat">
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11.203900 9.610412 10.171530 1.785509 1.786884 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3438470 0.1154057 0.0994409</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.362726" y3="-1.360238" z3="-1.075171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-1.573386" y3="2.136816" z3="1.500922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-4.202257" y3="-2.323475" z3="-0.190608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.241989" y3="2.87605" z3="-1.131126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-4.714888" y3="1.5103" z3="0.342645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.678674" y3="-0.159089" z3="1.876738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.056818" y3="0.605192" z3="-0.258992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="1.120867" y3="1.217547" z3="-0.018364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.601627" y3="2.328884" z3="-0.245813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-0.997997" y3="0.355429" z3="-1.231427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-0.18227" y3="1.503837" z3="-0.557979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.357233" y3="1.547723" z3="0.463939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-3.158215" y3="-0.224546" z3="0.02748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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11.204133 9.606122 10.168991 1.785476 1.786885 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3438967 0.1153964 0.0994348</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
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                           <atom elementType="O" id="a2" x3="-1.57315" y3="2.135561" z3="1.502729">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.24158" y3="2.875599" z3="-1.131515">
                              <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="O" id="a6" x3="-4.680491" y3="-0.160274" z3="1.876003">
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                                 <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="N" id="a8" x3="1.120899" y3="1.217565" z3="-0.017614">
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                                 <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="a10" x3="-0.99818" y3="0.355487" z3="-1.230522">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a11" x3="-0.182454" y3="1.503696" z3="-0.556787">
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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>
                           <atom elementType="C" id="a14" x3="-2.035734" y3="-2.115498" z3="-1.284863">
                              <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="C" id="a17" x3="3.499802" y3="1.556712" z3="0.448603">
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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>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
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</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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0.000000 2.978650 3.356919 6.159068 3.168481 6.031496 6.055838 3.404698 1.013282 3.964685 2.916702 2.124051 2.798030 4.477284 4.590566 4.911701 2.032543 2.535015 2.596828 5.525398 3.296348 2.989847 3.954835 4.115406 4.368538 7.242137 0.000000 6.308818 7.128600 10.202439 3.103086 9.920660 10.369549 7.300623 4.135394 1.023030 6.287096 5.323878 6.628424 8.565900 8.144760 8.887791 2.973305 2.125247 2.596055 9.678683 2.726789 3.726926 4.837773 4.080950 4.876692 11.040468 4.398669 0.000000 7.118718 6.954844 10.753691 3.402729 10.058724 10.464590 7.658434 4.437217 1.021793 6.901546 5.672267 6.732235 8.939889 8.929627 9.450486 3.243765 2.124160 3.042522 9.855100 3.851557 3.780697 5.098547 5.123379 5.589730 11.730907 4.645018 1.652623 0.000000 6.322229 6.217965 9.948502 1.929933 9.053111 9.757647 6.684072 3.620957 1.038114 5.823022 4.596746 5.833158 8.043616 8.077091 8.590904 2.275467 2.059877 3.306398 8.987960 3.796090 4.401402 5.757920 5.277306 6.018085 10.811976 4.168053 1.664825 1.692597 0.000000 2.429808 4.099007 4.567981 4.396724 4.399504 5.385314 2.141661 3.375355 6.493960 1.092449 2.259553 2.909141 3.042953 2.920404 3.266828 4.252261 5.611300 5.838193 4.315376 5.636078 6.607538 7.281784 6.353594 7.059846 5.013903 3.863859 6.682037 7.430548 6.178961 0.000000 3.762427 3.074299 6.326950 2.394046 4.937768 6.069505 2.805517 2.058381 4.796977 2.224842 1.090420 2.238450 4.201837 4.905198 4.975770 2.509032 4.042373 4.846728 5.058765 5.140433 5.696290 6.798372 6.288020 6.954869 7.091253 2.972975 5.273208 5.615257 4.305983 2.459038 0.000000 2.380723 5.848564 2.547679 7.331013 5.593119 4.964532 3.828764 5.411449 8.553163 3.640535 4.990352 4.947667 3.332181 1.094320 2.132559 6.593159 7.321495 6.734271 4.668719 6.381149 6.902287 6.769702 6.164499 6.346665 3.044072 5.066440 8.585477 9.395396 8.690667 3.963319 5.842320 0.000000 2.419935 5.790911 2.909018 6.845427 5.148149 5.252569 3.450488 5.304176 8.455046 3.006650 4.556912 4.720497 3.176556 1.095027 2.178758 6.380887 7.395772 7.070265 4.571665 6.600060 7.539882 7.672009 6.684720 7.176170 2.926438 5.292393 8.470964 9.384938 8.395557 2.834744 5.145573 1.763802 0.000000 5.640145 4.981875 8.900778 2.962011 8.209277 8.380047 5.888925 2.822562 2.098830 5.407945 4.138697 4.883879 7.073322 7.345795 7.658334 2.141063 1.092516 2.142791 7.890188 3.510956 2.536261 4.035625 4.661103 4.849572 10.007502 2.778241 2.924167 2.253910 2.586202 6.170784 4.403047 7.792645 7.976577 0.000000 5.302229 7.418091 9.318481 4.138755 9.865545 10.031172 7.034620 4.226419 2.878536 5.877024 5.398479 6.709622 8.103836 7.096922 8.103425 3.607527 2.901665 2.169452 9.417114 1.102965 3.230554 3.757511 2.132128 3.209562 10.066475 4.190469 2.146814 3.540875 3.530975 6.281999 5.647318 7.327591 7.402089 3.871623 0.000000 3.581398 6.126034 7.620979 3.544326 8.276356 8.457710 5.415609 2.995312 3.437531 4.211343 3.970390 5.273640 6.436623 5.380836 6.391668 2.850850 2.823427 2.156845 7.805362 1.100467 3.245062 3.794339 2.144155 3.236944 8.346304 2.972705 3.093423 4.321368 3.817023 4.632730 4.361993 5.684019 5.688115 3.821234 1.740471 0.000000 5.708097 5.745666 8.742360 4.895881 8.822807 8.409644 6.459699 3.863092 3.754254 6.093624 5.214479 5.679301 7.343046 7.305742 7.685515 3.791406 2.634867 2.101776 8.201080 3.493341 1.088173 2.211801 3.926552 3.491816 9.936347 3.193599 4.170658 3.779398 4.554660 7.022955 5.850610 7.445057 8.107025 2.238070 4.139263 4.146827 0.000000 5.232597 6.646802 7.927011 6.501023 9.100176 8.219194 6.686418 4.899588 5.657338 6.310058 6.033392 6.374322 7.193938 6.542727 7.116906 5.297314 4.474637 3.233187 8.204250 3.792974 2.132266 1.100628 3.236127 2.151692 9.053594 3.966018 5.734099 5.905653 6.471548 7.248268 6.918964 6.311686 7.402424 4.499390 4.683496 4.394900 2.525454 0.000000 6.508523 7.834302 9.563434 6.790873 10.544484 9.828014 8.028163 5.701110 5.289965 7.490270 7.018416 7.579333 8.700162 7.995980 8.672767 5.696431 4.488430 3.218305 9.736614 3.759858 2.131133 1.101155 3.218295 2.151172 10.647892 4.923198 5.234308 5.321256 6.254829 8.357344 7.747905 7.816354 8.762786 4.517660 4.305851 4.686073 2.543490 1.737217 0.000000 4.848437 8.161540 8.551745 6.036192 10.100264 9.865123 7.260385 5.276593 5.269162 6.134630 6.240435 7.335322 7.972810 6.329275 7.570690 5.270991 4.785915 3.500433 9.412413 2.211134 3.925416 3.485185 1.087090 2.101606 9.178978 4.906152 4.662905 5.904700 5.917762 6.554070 6.787941 6.199472 6.633887 5.626909 2.534470 2.532859 5.013223 4.140564 4.125912 0.000000 5.616197 8.393945 8.704060 7.276992 10.490561 9.759424 7.828677 6.020349 6.247587 7.062135 7.101879 7.811221 8.326670 6.905287 7.920968 6.237171 5.447669 3.941099 9.603720 3.490262 3.492215 2.217683 2.098805 1.087257 9.539756 5.288863 5.890547 6.630290 7.087338 7.755055 7.881094 6.522367 7.506349 5.910645 4.107868 4.133679 4.392276 2.556830 2.574366 2.420930 0.000000 5.771838 7.343397 2.029504 10.162496 5.158641 4.408555 5.484402 8.331673 11.856389 6.063159 7.426658 6.757010 4.203493 3.956179 3.271179 9.609443 10.591123 10.269191 4.448889 10.097583 10.379915 10.340832 9.998147 10.108397 1.091442 8.136131 12.038720 12.687671 11.818028 6.080729 8.088032 3.854704 3.978069 10.895616 11.036881 9.330785 10.710519 9.714000 11.355705 10.050301 10.246532 0.000000 4.566296 7.135051 2.107498 9.162091 5.501020 5.076874 4.959000 7.435532 10.773203 5.115347 6.616620 6.307776 3.975991 2.735508 2.746858 8.633267 9.598492 9.193882 4.800493 8.817177 9.437192 9.371367 8.685429 8.939966 1.096351 7.281317 10.836978 11.659339 10.750511 5.021379 7.259791 2.609395 2.480938 10.052732 9.694168 8.000218 9.916860 8.878288 10.417260 8.616464 9.074515 1.778064 0.000000 5.044809 6.528623 2.093225 8.998740 4.209868 4.273358 4.469756 7.420029 10.923747 4.939255 6.336878 5.806025 3.393028 3.327330 2.653737 8.619182 9.774027 9.638320 3.811020 9.427382 9.958257 10.135296 9.556415 9.873872 1.096661 7.429069 11.112154 11.802453 10.755826 4.724502 6.826314 3.704175 3.057752 10.146041 10.282137 8.543431 10.310574 9.657307 11.204912 9.603354 10.167908 1.785459 1.786896 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3439235 0.1153804 0.0994291</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.36322" y3="-1.35993" z3="-1.074786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-1.57281" y3="2.134024" z3="1.504877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-4.203614" y3="-2.323056" z3="-0.192911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.241178" y3="2.875205" z3="-1.131939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-4.713369" y3="1.511835" z3="0.345344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.682479" y3="-0.16161" z3="1.875124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.057077" y3="0.604819" z3="-0.25694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="1.120875" y3="1.217668" z3="-0.016935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.601685" y3="2.328287" z3="-0.248722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-0.998482" y3="0.355907" z3="-1.229741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-0.182715" y3="1.503771" z3="-0.555538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.35719" y3="1.546362" z3="0.46698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-3.159008" y3="-0.224712" z3="0.02829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-2.036009" y3="-2.11502" z3="-1.285247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-3.145211" y3="-1.479827" z3="-0.468624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.213431" y3="1.939591" z3="-0.331936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.500029" y3="1.556757" z3="0.448017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="3.783745" y3="0.079677" z3="0.560134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-4.304309" y3="0.431731" z3="0.840153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="3.967227" y3="-0.713924" z3="-0.717891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="3.823475" y3="-0.485087" z3="1.775744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="4.038003" y3="-1.950445" z3="2.013518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="4.145048" y3="-2.189718" z3="-0.471568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="4.17652" y3="-2.741596" z3="0.742241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-4.923704" y3="-2.806321" z3="-1.332902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="1.21882" y3="0.472096" z3="0.662229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.123488" y3="1.747943" z3="-0.910166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="5.270677" y3="2.7296" z3="0.411166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="4.129844" y3="3.078265" z3="-0.789611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-1.306649" y3="0.538742" z3="-2.261754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="-0.103077" y3="2.391952" z3="-1.183083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="-1.92281" y3="-3.155292" z3="-0.964995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="-2.268175" y3="-2.126375" z3="-2.355317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.407196" y3="1.99476" z3="1.444576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="4.836263" y3="-0.345592" z3="-1.288541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="3.110915" y3="-0.551092" z3="-1.389621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="3.688835" y3="0.136066" z3="2.659009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="3.209812" y3="-2.343178" z3="2.622802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="4.92762" y3="-2.085491" z3="2.648259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="4.253135" y3="-2.811351" z3="-1.356807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="4.308877" y3="-3.815844" z3="0.84519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-5.771432" y3="-3.371742" z3="-0.941883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="-4.314801" y3="-3.471246" z3="-1.956675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="-5.292555" y3="-1.97561" z3="-1.94652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
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                  <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">0.3439325 0.1153650 0.0994255</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
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                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a31" x3="-0.103911" y3="2.392992" z3="-1.180768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a32" x3="-1.922664" y3="-3.154627" z3="-0.96684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="-2.2684" y3="-2.124789" z3="-2.35639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.408409" y3="1.995627" z3="1.44344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="4.834769" y3="-0.347176" z3="-1.289046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="3.109259" y3="-0.55203" z3="-1.388814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="3.690693" y3="0.137727" z3="2.658966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="3.211508" y3="-2.341443" z3="2.625331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="4.929391" y3="-2.084022" z3="2.648372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="4.250084" y3="-2.812811" z3="-1.355249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="4.307621" y3="-3.815718" z3="0.847433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-5.771077" y3="-3.371605" z3="-0.944649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="-4.313356" y3="-3.472156" z3="-1.957772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="-5.29061" y3="-1.976165" z3="-1.949473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3633,-1.359,-1.0756;-1.5722,2.1319,1.5078;-4.2037,-2.3231,-.1945;2.2408,2.875,-1.1325;-4.7122,1.5123,.3479;-4.684,-.1639,1.8747;-2.0571,.6047,-.2556;1.1209,1.218,-.0162;4.6018,2.3275,-.2509;-.9989,.3568,-1.229;-.183,1.5042,-.554;-1.3571,1.5455,.4691;-3.1591,-.225,.0289;-2.036,-2.1141,-1.2864;-3.1453,-1.4797,-.4692;2.2134,1.9396,-.3322;3.5003,1.5569,.4471;3.7837,.0798,.5601;-4.3044,.4309,.8411;3.966,-.7148,-.7176;3.8244,-.4841,1.776;4.039,-1.9493,2.0147;4.1433,-2.1905,-.4703;4.1757,-2.7415,.7438;-4.9227,-2.8067,-1.335;1.2192,.4725,.663;5.1221,1.7467,-.9132;5.2721,2.7279,.4082;4.1301,3.0781,-.791;-1.3074,.5405,-2.2607;-.1039,2.393,-1.1808;-1.9227,-3.1546,-.9668;-2.2684,-2.1248,-2.3564;3.4084,1.9956,1.4434;4.8348,-.3472,-1.289;3.1093,-.552,-1.3888;3.6907,.1377,2.659;3.2115,-2.3414,2.6253;4.9294,-2.084,2.6484;4.2501,-2.8128,-1.3552;4.3076,-3.8157,.8474;-5.7711,-3.3716,-.9446;-4.3134,-3.4722,-1.9578;-5.2906,-1.9762,-1.9495;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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11.207151 9.595724 10.165268 1.785433 1.786920 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3439133 0.1153596 0.0994362</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.363149" y3="-1.356886" z3="-1.077615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-1.57129" y3="2.127931" z3="1.51342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-4.20335" y3="-2.323464" z3="-0.197398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.240009" y3="2.874773" z3="-1.133336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-4.709941" y3="1.512917" z3="0.352862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.686748" y3="-0.168745" z3="1.873724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.057151" y3="0.604669" z3="-0.253135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="1.120837" y3="1.218939" z3="-0.014658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.602235" y3="2.325753" z3="-0.255369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-0.999439" y3="0.359047" z3="-1.227578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-0.183613" y3="1.505393" z3="-0.550925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.356842" y3="1.544049" z3="0.473151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-3.159104" y3="-0.225587" z3="0.029916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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11.208954 9.586776 10.161836 1.785415 1.786938 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3438613 0.1153596 0.0994646</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="O" id="a2" x3="-1.570073" y3="2.122387" z3="1.521343">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-4.2021" y3="-2.324341" z3="-0.201505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.239047" y3="2.87463" z3="-1.134608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-4.707055" y3="1.512894" z3="0.360205">
                              <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>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.057048" y3="0.604646" z3="-0.249676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="1.120844" y3="1.220524" z3="-0.012395">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.602895" y3="2.323078" z3="-0.261949">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-0.184375" y3="1.507345" z3="-0.546532">
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                                 <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>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a14" x3="-2.034728" y3="-2.109321" z3="-1.292617">
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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="3.502103" y3="1.557401" z3="0.442733">
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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>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
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</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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0.000000 2.984334 3.351181 6.164386 3.168449 6.025636 6.067198 3.405947 1.013273 3.964367 2.920097 2.124075 2.795536 4.480629 4.595537 4.916424 2.032561 2.534930 2.594856 5.528197 3.291446 2.990824 3.955394 4.109991 4.365229 7.245939 0.000000 6.293188 7.130570 10.191563 3.099140 9.909438 10.376047 7.293634 4.131223 1.023047 6.276057 5.318838 6.626316 8.558855 8.128874 8.876793 2.969598 2.125139 2.597093 9.675264 2.726291 3.728777 4.839369 4.081672 4.878118 11.023680 4.394860 0.000000 7.112852 6.967573 10.756072 3.406394 10.059312 10.486147 7.662308 4.439110 1.021779 6.899983 5.675098 6.740273 8.945058 8.924989 9.451795 3.246003 2.124049 3.038333 9.864938 3.846816 3.775298 5.091618 5.117762 5.583211 11.728158 4.645865 1.652686 0.000000 6.317009 6.229291 9.948908 1.933050 9.050656 9.774255 6.686867 3.623378 1.037898 5.821191 4.599553 5.840274 8.046895 8.072430 8.590866 2.277855 2.060261 3.308161 8.994411 3.800514 4.401339 5.758419 5.281453 6.020673 10.808307 4.169911 1.664498 1.692608 0.000000 2.429889 4.099867 4.565924 4.388444 4.394348 5.384904 2.141669 3.375546 6.487344 1.092469 2.259791 2.909733 3.041949 2.920042 3.265653 4.248111 5.608713 5.838814 4.312927 5.633891 6.613381 7.290885 6.354368 7.065427 5.012466 3.867385 6.668734 7.426316 6.174496 0.000000 3.762350 3.074888 6.325533 2.394659 4.927395 6.073073 2.804651 2.058380 4.797772 2.224402 1.090450 2.238492 4.200658 4.904594 4.974765 2.509275 4.042005 4.848137 5.056277 5.143996 5.697581 6.801249 6.291629 6.958150 7.091185 2.972770 5.270262 5.618442 4.309338 2.458854 0.000000 2.380530 5.845709 2.548109 7.323203 5.595285 4.964113 3.827805 5.411714 8.545397 3.640221 4.989687 4.945853 3.332087 1.094345 2.132665 6.589372 7.320046 6.732437 4.669259 6.366660 6.911472 6.781297 6.149918 6.344414 3.038743 5.071236 8.568788 9.389837 8.685476 3.963118 5.841614 0.000000 2.419945 5.791124 2.907405 6.836044 5.150874 5.250252 3.451317 5.304927 8.445791 3.007311 4.557429 4.720969 3.177121 1.095030 2.178538 6.376383 7.393302 7.069658 4.571720 6.590193 7.548942 7.684826 6.677555 7.179559 2.921166 5.297813 8.452775 9.377826 8.388784 2.835319 5.145877 1.763776 0.000000 5.644259 4.987131 8.910959 2.960604 8.207560 8.402890 5.893763 2.823698 2.098857 5.409981 4.139440 4.888297 7.081518 7.351172 7.666492 2.140871 1.092593 2.142944 7.900350 3.511054 2.536459 4.035819 4.661222 4.849684 10.014275 2.780783 2.925448 2.255174 2.583396 6.170472 4.400574 7.798978 7.980130 0.000000 5.287292 7.413309 9.303852 4.140845 9.853317 10.029265 7.026811 4.224320 2.878374 5.869880 5.396586 6.704698 8.094083 7.080759 8.090117 3.607513 2.901703 2.169349 9.409242 1.102991 3.230017 3.756524 2.132255 3.209131 10.046743 4.186047 2.146549 3.535464 3.535848 6.276568 5.651297 7.308486 7.386766 3.871783 0.000000 3.564977 6.117338 7.604512 3.546591 8.262116 8.450875 5.405721 2.992443 3.437444 4.203982 3.967889 5.265865 6.424370 5.364095 6.376559 2.850799 2.823262 2.156935 7.794187 1.100432 3.245603 3.795197 2.144056 3.237295 8.326475 2.966769 3.090539 4.318227 3.822622 4.629126 4.366730 5.664299 5.674092 3.821222 1.740480 0.000000 5.721236 5.741940 8.758982 4.895832 8.821791 8.432165 6.465948 3.865229 3.753249 6.101057 5.216594 5.680297 7.353794 7.319949 7.699506 3.792140 2.634825 2.101742 8.211609 3.493331 1.088173 2.211874 3.926591 3.491836 9.949895 3.196982 4.172858 3.775036 4.552753 7.029889 5.850389 7.461087 8.120593 2.238181 4.138757 4.147257 0.000000 5.253258 6.634197 7.943956 6.503807 9.097782 8.231415 6.691876 4.903149 5.656916 6.322330 6.037681 6.371233 7.202763 6.563328 7.132112 5.299953 4.475424 3.233838 8.209603 3.794070 2.132373 1.100606 3.236778 2.151740 9.068946 3.969117 5.736047 5.899907 6.472913 7.263316 6.923554 6.334394 7.425220 4.499929 4.683565 4.397433 2.525128 0.000000 6.520050 7.825536 9.575458 6.791002 10.541195 9.842126 8.031160 5.702429 5.287212 7.497045 7.020192 7.576752 8.706391 8.008069 8.682750 5.696752 4.487693 3.217589 9.741832 3.758668 2.131028 1.101186 3.217655 2.151139 10.656521 4.924503 5.235260 5.312135 6.253022 8.365732 7.749979 7.829781 8.776009 4.517590 4.303139 4.685789 2.544054 1.737217 0.000000 4.832505 8.145503 8.528275 6.037966 10.081614 9.848749 7.246740 5.272856 5.269456 6.127177 6.236453 7.322691 7.955121 6.309419 7.550279 5.270403 4.785801 3.500417 9.394485 2.211178 3.925452 3.485208 1.087092 2.101612 9.151322 4.899097 4.663529 5.899673 5.923042 6.551936 6.791586 6.174254 6.618753 5.626989 2.535307 2.532158 5.013249 4.141044 4.125453 0.000000 5.618158 8.375978 8.697034 7.278503 10.477175 9.751531 7.821796 6.018899 6.247118 7.063416 7.100522 7.800369 8.318666 6.904433 7.915206 6.237310 5.447548 3.941023 9.593268 3.490260 3.492170 2.217666 2.098810 1.087264 9.530209 5.285033 5.892287 6.623719 7.090152 7.761376 7.884303 6.519490 7.510492 5.910728 4.107667 4.133872 4.392270 2.556173 2.574994 2.420954 0.000000 5.770667 7.345400 2.029331 10.156943 5.170422 4.402971 5.485131 8.332717 11.851646 6.062209 7.426521 6.758124 4.204727 3.954605 3.271060 9.607572 10.591569 10.267525 4.452086 10.083457 10.388141 10.349468 9.982169 10.102720 1.091442 8.140791 12.023933 12.687075 11.815660 6.078332 8.086666 3.853170 3.974675 10.904420 11.018778 9.312180 10.726769 9.731769 11.367549 10.023873 10.238785 0.000000 4.563796 7.138768 2.107531 9.156257 5.517499 5.074669 4.963715 7.436575 10.764522 5.118264 6.619447 6.311570 3.981090 2.733592 2.749079 8.630259 9.595681 9.188763 4.807522 8.800090 9.441082 9.375536 8.666336 8.930783 1.096343 7.284784 10.817977 11.653281 10.745732 5.025849 7.263540 2.601952 2.481032 10.057493 9.672460 7.979872 9.927938 8.892174 10.423052 8.587052 9.063389 1.778032 0.000000 5.037496 6.536928 2.093295 8.990091 4.232193 4.277552 4.473196 7.419028 10.914425 4.936167 6.336444 5.810897 3.398744 3.318798 2.653140 8.614216 9.770389 9.632476 3.823134 9.409360 9.961896 10.139219 9.536991 9.864439 1.096659 7.431469 11.091881 11.797545 10.749398 4.718824 6.824865 3.694632 3.044574 10.150604 10.259723 8.521331 10.321849 9.670585 11.210962 9.574032 10.156773 1.785396 1.786958 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3437746 0.1153728 0.0995175</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.36136" y3="-1.34692" z3="-1.086688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-1.567638" y3="2.111433" z3="1.536622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-4.199512" y3="-2.326118" z3="-0.209384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.237177" y3="2.874263" z3="-1.137149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-4.701195" y3="1.512848" z3="0.374728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.695369" y3="-0.190877" z3="1.870945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.056839" y3="0.604607" z3="-0.243133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="1.120892" y3="1.223563" z3="-0.008014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.604109" y3="2.317907" z3="-0.274691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.00133" y3="0.368891" z3="-1.222068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-0.185798" y3="1.511086" z3="-0.538043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.355886" y3="1.538148" z3="0.489917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-3.157919" y3="-0.228774" z3="0.034201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-2.032809" y3="-2.103703" z3="-1.300112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-3.142557" y3="-1.478816" z3="-0.475918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.213125" y3="1.94143" z3="-0.333935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.504202" y3="1.558051" z3="0.437644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="3.782047" y3="0.080681" z3="0.559309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-4.304041" y3="0.419818" z3="0.850956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="3.948875" y3="-0.724266" z3="-0.713878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="3.832591" y3="-0.473988" z3="1.77917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="4.04464" y3="-1.938019" z3="2.026956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="4.121866" y3="-2.198884" z3="-0.457086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="4.164255" y3="-2.740625" z3="0.76094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-4.910414" y3="-2.811373" z3="-1.354239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="1.222401" y3="0.479061" z3="0.67178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.108419" y3="1.732222" z3="-0.944999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="5.287966" y3="2.709284" z3="0.375831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="4.133981" y3="3.07426" z3="-0.807389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-1.313373" y3="0.561637" z3="-2.251146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="-0.111842" y3="2.406361" z3="-1.156222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="-1.916368" y3="-3.14657" z3="-0.989474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="-2.267612" y3="-2.106109" z3="-2.369672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.422425" y3="2.005001" z3="1.431354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="4.813934" y3="-0.364805" z3="-1.296183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="3.086753" y3="-0.562923" z3="-1.378436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="3.709663" y3="0.155214" z3="2.658445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="3.223062" y3="-2.322505" z3="2.65025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="4.941939" y3="-2.070715" z3="2.651376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="4.216216" y3="-2.828584" z3="-1.338194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="4.291818" y3="-3.814706" z3="0.871544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-5.76078" y3="-3.376617" z3="-0.968722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="-4.296519" y3="-3.477019" z3="-1.9723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="-5.275193" y3="-1.98185" z3="-1.971891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
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                  <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">0.3436105 0.1153998 0.0996227</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
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                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-1.567513" y3="2.110425" z3="1.538166">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                           </atom>
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                              </property>
                           </atom>
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                              </property>
                           </atom>
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                           </atom>
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                              </property>
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                           <atom elementType="H" id="a31" x3="-0.1122" y3="2.407713" z3="-1.154723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a32" x3="-1.915265" y3="-3.14583" z3="-0.991872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a33" x3="-2.267272" y3="-2.10434" z3="-2.371105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.42328" y3="2.005576" z3="1.430496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="4.811651" y3="-0.366188" z3="-1.297061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="3.08437" y3="-0.563979" z3="-1.377397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="3.710778" y3="0.156402" z3="2.65838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="3.222757" y3="-2.321143" z3="2.651654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a39" x3="4.941747" y3="-2.070122" z3="2.652013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="4.213866" y3="-2.82978" z3="-1.336903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="4.290528" y3="-3.814713" z3="0.873325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-5.759091" y3="-3.377937" z3="-0.969446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="-4.295213" y3="-3.476496" z3="-1.973757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="-5.275074" y3="-1.982112" z3="-1.971909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3609,-1.3456,-1.088;-1.5675,2.1104,1.5382;-4.1983,-2.3267,-.2101;2.2373,2.8739,-1.1381;-4.7007,1.512,.377;-4.6948,-.1934,1.8713;-2.0567,.6048,-.2426;1.1209,1.2243,-.0075;4.6044,2.3172,-.2761;-1.0013,.3701,-1.222;-.1859,1.512,-.5372;-1.3558,1.538,.491;-3.1574,-.2292,.0344;-2.0321,-2.1027,-1.3016;-3.1418,-1.4788,-.4766;2.2133,1.9415,-.3343;3.5045,1.5581,.437;3.7817,.0807,.5592;-4.3035,.4185,.852;3.9471,-.7251,-.7136;3.8328,-.4734,1.7794;4.0443,-1.9374,2.0279;4.1201,-2.1996,-.4561;4.1631,-2.7407,.7622;-4.9094,-2.8118,-1.355;1.2224,.4801,.6727;5.1083,1.731,-.9463;5.2886,2.7087,.374;4.1344,3.0734,-.8091;-1.3137,.5636,-2.2508;-.1122,2.4077,-1.1547;-1.9153,-3.1458,-.9919;-2.2673,-2.1043,-2.3711;3.4233,2.0056,1.4305;4.8117,-.3662,-1.2971;3.0844,-.564,-1.3774;3.7108,.1564,2.6584;3.2228,-2.3211,2.6517;4.9417,-2.0701,2.652;4.2139,-2.8298,-1.3369;4.2905,-3.8147,.8733;-5.7591,-3.3779,-.9694;-4.2952,-3.4765,-1.9738;-5.2751,-1.9821,-1.9719;</scalar>
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</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.114081 2.561553 0.000000 2.850464 4.406849 1.380626 6.951155 3.479101 3.094575 2.360880 5.069242 8.628614 2.925019 4.205456 3.636890 1.350203 1.517006 0.000000 4.242589 4.222425 7.703353 1.231215 6.963743 7.559349 4.475242 1.347061 2.421141 3.686594 2.445753 3.685429 5.804468 5.942663 6.355763 0.000000 5.069337 5.219476 8.651232 2.412002 8.205571 8.506073 5.683087 2.447578 1.514745 4.946302 3.817094 4.860672 6.909207 6.861390 7.364143 1.552149 0.000000 4.680691 5.804529 8.370698 3.614989 8.604301 8.581827 5.916497 2.951146 2.525198 5.112161 4.358094 5.340692 6.965835 6.483133 7.172167 2.592558 1.508188 0.000000 4.734999 3.289274 2.945333 7.264439 1.256668 1.251573 2.506221 5.550861 9.177608 3.899756 4.481109 3.173723 1.549664 4.019181 2.591234 6.796730 7.901657 8.097598 0.000000 4.368544 6.597125 8.316693 4.007026 8.998878 9.035882 6.167380 3.505226 3.143051 5.093655 4.702949 5.890170 7.161004 6.164038 7.132828 3.203297 2.594752 1.515513 8.475398 0.000000 5.154574 5.991447 8.478907 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11.214804 9.547866 10.146650 1.785367 1.786985 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3435678 0.1154170 0.0996496</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.357687" y3="-1.333116" z3="-1.100331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-1.563107" y3="2.090555" z3="1.563826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-4.190511" y3="-2.33186" z3="-0.222941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.234619" y3="2.872223" z3="-1.144159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-4.690114" y3="1.508571" z3="0.406807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.700289" y3="-0.224156" z3="1.869222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.056025" y3="0.605003" z3="-0.232837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="1.121265" y3="1.229995" z3="0.000045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.60652" y3="2.308418" z3="-0.298898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.002712" y3="0.382079" z3="-1.216983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-0.187881" y3="1.519014" z3="-0.522913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.354472" y3="1.530947" z3="0.509119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-3.154348" y3="-0.234089" z3="0.038836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-2.027362" y3="-2.092389" z3="-1.317133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a34" x3="3.437175" y3="2.014544" z3="1.418205">
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                           <atom elementType="H" id="a35" x3="4.79042" y3="-0.38369" z3="-1.304579">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a36" x3="3.061862" y3="-0.575432" z3="-1.366392">
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                           <atom elementType="H" id="a37" x3="3.727097" y3="0.173524" z3="2.657283">
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                           <atom elementType="H" id="a39" x3="4.946377" y3="-2.058981" z3="2.658768">
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                           <atom elementType="H" id="a40" x3="4.185107" y3="-2.84485" z3="-1.319125">
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                           <atom elementType="H" id="a41" x3="4.275654" y3="-3.813462" z3="0.89776">
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                           <atom elementType="H" id="a42" x3="-5.745771" y3="-3.386474" z3="-0.988529">
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                           <atom elementType="H" id="a43" x3="-4.281096" y3="-3.473004" z3="-1.99269">
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                           <atom elementType="H" id="a44" x3="-5.267929" y3="-1.983252" z3="-1.983548">
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                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3577,-1.3331,-1.1003;-1.5631,2.0906,1.5638;-4.1905,-2.3319,-.2229;2.2346,2.8722,-1.1442;-4.6901,1.5086,.4068;-4.7003,-.2242,1.8692;-2.056,.605,-.2328;1.1213,1.23,0;4.6065,2.3084,-.2989;-1.0027,.3821,-1.217;-.1879,1.519,-.5229;-1.3545,1.5309,.5091;-3.1543,-.2341,.0388;-2.0274,-2.0924,-1.3171;-3.1368,-1.4791,-.4837;2.2136,1.9429,-.3369;3.5088,1.5593,.4274;3.7802,.0816,.5584;-4.3007,.4045,.8635;3.9305,-.7346,-.7097;3.8387,-.4636,1.7822;4.0451,-1.9266,2.04;4.1004,-2.2077,-.4424;4.151,-2.7398,.7796;-4.8985,-2.8143,-1.3707;1.2254,.4875,.6816;5.0982,1.7172,-.9737;5.3011,2.6952,.343;4.1371,3.0674,-.8282;-1.3179,.5846,-2.2432;-.1188,2.421,-1.1319;-1.9071,-3.138,-1.0175;-2.2653,-2.0845,-2.386;3.4372,2.0145,1.4182;4.7904,-.3837,-1.3046;3.0619,-.5754,-1.3664;3.7271,.1735,2.6573;3.2263,-2.3019,2.6725;4.9464,-2.059,2.6588;4.1851,-2.8449,-1.3191;4.2757,-3.8135,.8978;-5.7458,-3.3865,-.9885;-4.2811,-3.473,-1.9927;-5.2679,-1.9833,-1.9835;</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.distmat">
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9.515445 10.135659 1.785337 1.786976 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3432584 0.1155012 0.0998848</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.239091" y3="2.873885" z3="-1.136487">
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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>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.056898" y3="0.605104" z3="-0.248769">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N" id="a8" x3="1.120787" y3="1.222083" z3="-0.011033">
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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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                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
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</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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11.211394 9.572107 10.157378 1.785409 1.786927 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3436850 0.1154070 0.0995796</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.360515" y3="-1.346383" z3="-1.087694">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O" id="a2" x3="-1.568501" y3="2.112683" z3="1.534206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-4.196909" y3="-2.327728" z3="-0.207759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.238164" y3="2.872986" z3="-1.138794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-4.702839" y3="1.509693" z3="0.375551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O" id="a6" x3="-4.690428" y3="-0.192756" z3="1.87315">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.056824" y3="0.605174" z3="-0.245207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="1.120784" y3="1.224038" z3="-0.008265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.604124" y3="2.318533" z3="-0.273557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.000678" y3="0.36919" z3="-1.223625">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-0.185499" y3="1.511665" z3="-0.539332">
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                                 <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>
                           <atom elementType="C" id="a13" x3="-3.156778" y3="-0.229351" z3="0.03345">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-2.031717" y3="-2.103645" z3="-1.301465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a15" x3="-3.14101" y3="-1.479474" z3="-0.47625">
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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="3.504395" y3="1.557839" z3="0.437693">
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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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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
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</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.114204 2.561394 0.000000 2.850040 4.406622 1.380777 6.951143 3.478505 3.094515 2.361059 5.068617 8.628618 2.925261 4.205466 3.636770 1.350130 1.516938 0.000000 4.242506 4.222005 7.702621 1.231264 6.966029 7.555835 4.475219 1.346995 2.421070 3.686645 2.445645 3.685181 5.803885 5.942631 6.355279 0.000000 5.069403 5.219622 8.650105 2.412108 8.207610 8.501778 5.683404 2.447836 1.514575 4.946569 3.817332 4.860898 6.908595 6.861463 7.363557 1.552340 0.000000 4.680685 5.805990 8.369665 3.614591 8.606409 8.578134 5.917353 2.951666 2.525562 5.112376 4.358534 5.341768 6.965623 6.483212 7.171769 2.592487 1.508213 0.000000 4.734499 3.288262 2.945048 7.264412 1.256553 1.251500 2.506464 5.550029 9.176524 3.900411 4.481334 3.173395 1.549833 4.019079 2.591128 6.796061 7.900637 8.097016 0.000000 4.370140 6.599062 8.317567 4.006299 9.001871 9.034150 6.169125 3.506313 3.143906 5.094657 4.703795 5.891829 7.162126 6.165688 7.134038 3.203327 2.594957 1.515536 8.476253 0.000000 5.152425 5.992394 8.475270 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0.000000 2.989629 3.345416 6.166014 3.168443 6.020503 6.070126 3.406696 1.013254 3.964303 2.923329 2.124144 2.792824 4.481281 4.599674 4.918572 2.032613 2.535248 2.594012 5.527445 3.288306 2.990908 3.954579 4.108184 4.364254 7.248316 0.000000 6.280639 7.134180 10.182039 3.097656 9.904893 10.378288 7.289867 4.129896 1.023069 6.268862 5.316912 6.626655 8.553714 8.116306 8.867929 2.968260 2.125004 2.598038 9.673246 2.728065 3.729938 4.841072 4.082825 4.879423 11.012196 4.393801 0.000000 7.106681 6.976841 10.755005 3.407555 10.060623 10.497673 7.664323 4.439774 1.021780 6.897437 5.675969 6.745644 8.947046 8.919816 9.450611 3.246734 2.123884 3.037253 9.870429 3.846613 3.773664 5.089964 5.116214 5.581228 11.725032 4.646344 1.652634 0.000000 6.308695 6.238753 9.945716 1.933891 9.051095 9.783358 6.687549 3.624024 1.037878 5.817032 4.600106 5.845339 8.047203 8.064958 8.587638 2.278471 2.060209 3.308931 8.998306 3.802994 4.401296 5.758907 5.283444 6.021956 10.803194 4.170489 1.664334 1.692643 0.000000 2.429985 4.100289 4.566602 4.380334 4.393540 5.385698 2.141715 3.375794 6.481223 1.092464 2.260009 2.909972 3.042315 2.920266 3.266196 4.244000 5.606291 5.838734 4.313131 5.630591 6.616875 7.296065 6.355914 7.070329 5.013749 3.870922 6.660003 7.421407 6.167779 0.000000 3.762074 3.075218 6.325520 2.395073 4.923448 6.075721 2.804366 2.058470 4.798124 2.224304 1.090452 2.238574 4.200537 4.904435 4.974736 2.509500 4.041913 4.849289 5.056006 5.146485 5.697860 6.802125 6.295838 6.961507 7.092092 2.972609 5.270334 5.619051 4.310301 2.458808 0.000000 2.380449 5.844751 2.548072 7.314804 5.596758 4.963503 3.828037 5.411647 8.537120 3.640205 4.989574 4.945374 3.332261 1.094334 2.132737 6.584768 7.317428 6.728663 4.669817 6.350512 6.916196 6.786104 6.135960 6.340323 3.036865 5.075628 8.554739 9.384005 8.677230 3.963270 5.841444 0.000000 2.419987 5.790395 2.907664 6.826057 5.152239 5.248268 3.450970 5.304876 8.436682 3.007001 4.557233 4.720393 3.176837 1.095022 2.178499 6.371047 7.390038 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4.923918 5.238186 5.310895 6.253845 8.370605 7.750588 7.835276 8.783125 4.517565 4.306505 4.685860 2.543471 1.737214 0.000000 4.821681 8.135194 8.508117 6.039602 10.069204 9.832111 7.238354 5.272698 5.269802 6.123950 6.236232 7.315202 7.941438 6.294609 7.533943 5.270969 4.785984 3.500420 9.380074 2.211132 3.925378 3.485192 1.087092 2.101600 9.132494 4.897506 4.664220 5.897930 5.925397 6.553357 6.797430 6.153853 6.609067 5.627084 2.534300 2.532832 5.013193 4.140630 4.125891 0.000000 5.621080 8.363188 8.687464 7.279744 10.466108 9.738696 7.817701 6.019414 6.247024 7.066078 7.101260 7.793277 8.310961 6.903992 7.908851 6.237951 5.447656 3.941088 9.582208 3.490294 3.492168 2.217678 2.098805 1.087259 9.523344 5.284628 5.893328 6.621289 7.091386 7.768354 7.888596 6.516828 7.515347 5.910703 4.108179 4.133390 4.392319 2.556838 2.574390 2.420926 0.000000 5.769509 7.346114 2.029282 10.152386 5.178338 4.398875 5.486168 8.332614 11.846095 6.062739 7.427191 6.758851 4.205832 3.953516 3.271112 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11.213613 9.560748 10.153794 1.785393 1.786931 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3435894 0.1154235 0.0996485</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.35508" y3="-1.317149" z3="-1.114577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-1.558165" y3="2.063014" z3="1.598868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-4.183173" y3="-2.3374" z3="-0.24148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.230344" y3="2.865993" z3="-1.155019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-4.678622" y3="1.503782" z3="0.444428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.70946" y3="-0.26233" z3="1.865851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.056205" y3="0.604887" z3="-0.218836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="1.120967" y3="1.237076" z3="0.011742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.608055" y3="2.297006" z3="-0.329558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.005426" y3="0.397302" z3="-1.208838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-0.191353" y3="1.52737" z3="-0.502347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.353566" y3="1.520758" z3="0.534335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-3.152244" y3="-0.240097" z3="0.044771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-2.022898" y3="-2.078483" z3="-1.336533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-3.13246" y3="-1.478605" z3="-0.493264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.213142" y3="1.94265" z3="-0.340829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.514085" y3="1.559887" z3="0.414202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="3.779426" y3="0.082146" z3="0.556798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-4.299111" y3="0.386943" z3="0.877753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="3.910378" y3="-0.747914" z3="-0.704455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="3.848795" y3="-0.450748" z3="1.785413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="4.050428" y3="-1.912137" z3="2.056155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="4.0786" y3="-2.218715" z3="-0.423701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="4.140496" y3="-2.738499" z3="0.803029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-4.886256" y3="-2.815654" z3="-1.394036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="1.228631" y3="0.49777" z3="0.696121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.086027" y3="1.699084" z3="-1.008426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="5.314166" y3="2.680396" z3="0.301646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="4.13824" y3="3.057629" z3="-0.85599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-1.324047" y3="0.611529" z3="-2.231632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="-0.128617" y3="2.437334" z3="-1.100053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="-1.898826" y3="-3.127314" z3="-1.049907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="-2.263842" y3="-2.058477" z3="-2.404519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.454663" y3="2.025012" z3="1.401274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="4.763591" y3="-0.406549" z3="-1.31428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="3.033894" y3="-0.592618" z3="-1.351524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="3.750493" y3="0.196018" z3="2.654993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="3.235625" y3="-2.276833" z3="2.699962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="4.956704" y3="-2.042823" z3="2.667839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="4.152099" y3="-2.865028" z3="-1.294705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="H" id="a41" x3="4.263029" y3="-3.811239" z3="0.930856">
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                           <atom elementType="H" id="a42" x3="-5.7322" y3="-3.393274" z3="-1.017327">
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                           <atom elementType="H" id="a44" x3="-5.257432" y3="-1.982398" z3="-2.002812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3551,-1.3171,-1.1146;-1.5582,2.063,1.5989;-4.1832,-2.3374,-.2415;2.2303,2.866,-1.155;-4.6786,1.5038,.4444;-4.7095,-.2623,1.8659;-2.0562,.6049,-.2188;1.121,1.2371,.0117;4.6081,2.297,-.3296;-1.0054,.3973,-1.2088;-.1914,1.5274,-.5023;-1.3536,1.5208,.5343;-3.1522,-.2401,.0448;-2.0229,-2.0785,-1.3365;-3.1325,-1.4786,-.4933;2.2131,1.9426,-.3408;3.5141,1.5599,.4142;3.7794,.0821,.5568;-4.2991,.3869,.8778;3.9104,-.7479,-.7045;3.8488,-.4507,1.7854;4.0504,-1.9121,2.0562;4.0786,-2.2187,-.4237;4.1405,-2.7385,.803;-4.8863,-2.8157,-1.394;1.2286,.4978,.6961;5.086,1.6991,-1.0084;5.3142,2.6804,.3016;4.1382,3.0576,-.856;-1.324,.6115,-2.2316;-.1286,2.4373,-1.1001;-1.8988,-3.1273,-1.0499;-2.2638,-2.0585,-2.4045;3.4547,2.025,1.4013;4.7636,-.4065,-1.3143;3.0339,-.5926,-1.3515;3.7505,.196,2.655;3.2356,-2.2768,2.7;4.9567,-2.0428,2.6678;4.1521,-2.865,-1.2947;4.263,-3.8112,.9309;-5.7322,-3.3933,-1.0173;-4.2649,-3.4683,-2.0184;-5.2574,-1.9824,-2.0028;</scalar>
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                  <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">0.3429699 0.1155121 0.1001357</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.359994" y3="-1.342337" z3="-1.091393">
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                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-1.567242" y3="2.105487" z3="1.543754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-4.195355" y3="-2.329092" z3="-0.21279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.236922" y3="2.871697" z3="-1.141303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-4.699932" y3="1.508862" z3="0.385008">
                              <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>
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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>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              </property>
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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 dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a33" x3="-2.266502" y3="-2.098497" z3="-2.375848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a34" x3="3.426573" y3="2.00731" z3="1.427125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a35" x3="4.806193" y3="-0.370468" z3="-1.299746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a36" x3="3.078825" y3="-0.568889" z3="-1.374133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a37" x3="3.714231" y3="0.16074" z3="2.657877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a38" x3="3.220792" y3="-2.316383" z3="2.654994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a39" x3="4.940109" y3="-2.067707" z3="2.656547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a40" x3="4.21197" y3="-2.833792" z3="-1.331752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a41" x3="4.290789" y3="-3.814257" z3="0.880336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-5.755268" y3="-3.381161" z3="-0.972765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a43" x3="-4.294156" y3="-3.470432" z3="-1.981895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a44" x3="-5.278269" y3="-1.978954" z3="-1.969676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.36,-1.3423,-1.0914;-1.5672,2.1055,1.5438;-4.1954,-2.3291,-.2128;2.2369,2.8717,-1.1413;-4.6999,1.5089,.385;-4.6933,-.2025,1.8724;-2.057,.6051,-.2414;1.1207,1.2258,-.0053;4.6047,2.3154,-.2817;-1.0015,.3732,-1.2214;-.1865,1.5138,-.5339;-1.356,1.5363,.4947;-3.1564,-.2309,.0351;-2.0307,-2.1001,-1.3065;-3.1401,-1.4793,-.4787;2.2133,1.941,-.3356;3.5057,1.5581,.4343;3.7818,.0806,.5588;-4.3024,.4137,.8556;3.9437,-.7281,-.7126;3.8339,-.471,1.78;4.0435,-1.9348,2.0313;4.118,-2.2019,-.4522;4.1622,-2.7406,.7672;-4.9083,-2.8106,-1.3579;1.2224,.4828,.6761;5.1079,1.7279,-.9513;5.2897,2.7085,.3666;4.1339,3.0705,-.8159;-1.314,.569,-2.2498;-.1137,2.4111,-1.1493;-1.913,-3.144,-1.0001;-2.2665,-2.0985,-2.3758;3.4266,2.0073,1.4271;4.8062,-.3705,-1.2997;3.0788,-.5689,-1.3741;3.7142,.1607,2.6579;3.2208,-2.3164,2.655;4.9401,-2.0677,2.6565;4.212,-2.8338,-1.3318;4.2908,-3.8143,.8803;-5.7553,-3.3812,-.9728;-4.2942,-3.4704,-1.9819;-5.2783,-1.979,-1.9697;</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.distmat">
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11.217178 9.549991 10.151737 1.785370 1.786934 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3435136 0.1154205 0.0997072</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.360235" y3="-1.344553" z3="-1.088342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-1.568611" y3="2.109117" z3="1.53921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-4.196488" y3="-2.32846" z3="-0.210597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.237229" y3="2.871761" z3="-1.140217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-4.702237" y3="1.509081" z3="0.379266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.692595" y3="-0.197284" z3="1.87237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.057202" y3="0.605136" z3="-0.243151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="1.120477" y3="1.22509" z3="-0.005863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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11.216097 9.555871 10.153997 1.785376 1.786929 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3435926 0.1154070 0.0996646</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
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                           <atom elementType="O" id="a2" x3="-1.570099" y3="2.11735" z3="1.527935">
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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="O" id="a4" x3="2.23852" y3="2.872884" z3="-1.137456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-4.706511" y3="1.509771" z3="0.367145">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.057207" y3="0.604923" z3="-0.247602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="1.120601" y3="1.22255" z3="-0.009498">
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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>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-0.185101" y3="1.509588" z3="-0.542371">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a14" x3="-2.032849" y3="-2.106534" z3="-1.297134">
                              <property dictRef="g:atomicType">
                                 <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="3.503425" y3="1.557492" z3="0.439959">
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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>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
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</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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0.000000 2.987524 3.347986 6.165416 3.168452 6.024035 6.067465 3.406669 1.013254 3.964570 2.922094 2.124148 2.794099 4.481093 4.598159 4.917786 2.032589 2.535291 2.595154 5.527758 3.290986 2.991094 3.955228 4.110878 4.366180 7.247678 0.000000 6.286959 7.133624 10.187035 3.098716 9.909113 10.376947 7.292431 4.131338 1.023052 6.272699 5.318533 6.627424 8.556809 8.122609 8.872631 2.969470 2.125102 2.597528 9.675027 2.727597 3.729191 4.840220 4.082148 4.878582 11.018422 4.395206 0.000000 7.109380 6.972671 10.755428 3.406422 10.061231 10.491072 7.663237 4.439194 1.021781 6.898132 5.675097 6.743034 8.945973 8.922076 9.451027 3.246072 2.123969 3.038417 9.867803 3.847621 3.775218 5.091846 5.117657 5.582986 11.726534 4.646119 1.652657 0.000000 6.311575 6.234729 9.946500 1.932910 9.052058 9.777879 6.686740 3.623346 1.037937 5.817974 4.599260 5.842867 8.046531 8.067423 8.588385 2.277826 2.060198 3.308368 8.996296 3.801382 4.401347 5.758690 5.281978 6.021024 10.804722 4.170021 1.664454 1.692645 0.000000 2.429913 4.100142 4.566628 4.383152 4.394765 5.385495 2.141734 3.375638 6.483410 1.092455 2.259918 2.909900 3.042407 2.920152 3.266165 4.245311 5.606959 5.838380 4.313508 5.631652 6.614818 7.293102 6.355625 7.068375 5.013137 3.869479 6.664214 7.422813 6.169461 0.000000 3.762185 3.074980 6.325578 2.394724 4.926588 6.073749 2.804377 2.058437 4.797761 2.224309 1.090442 2.238443 4.200564 4.904450 4.974721 2.509315 4.041976 4.848906 5.056258 5.145562 5.697746 6.801658 6.294729 6.960633 7.091217 2.972684 5.270954 5.618008 4.309124 2.458779 0.000000 2.380523 5.845298 2.547963 7.318091 5.595699 4.963905 3.828095 5.411872 8.540911 3.640236 4.989702 4.945680 3.332200 1.094325 2.132684 6.586627 7.318606 6.730496 4.669509 6.358040 6.913983 6.783673 6.143578 6.343241 3.038936 5.074150 8.561802 9.386852 8.680200 3.963152 5.841529 0.000000 2.419959 5.790473 2.907764 6.829606 5.151054 5.249523 3.450903 5.304801 8.440339 3.006905 4.557116 4.720398 3.176853 1.095020 2.178553 6.372843 7.391073 7.068167 4.571569 6.583908 7.551281 7.688010 6.675040 7.181297 2.921902 5.300562 8.445456 9.373448 8.382171 2.835021 5.145447 1.763760 0.000000 5.644963 4.991137 8.913950 2.960695 8.209909 8.409235 5.896462 2.823899 2.098574 5.410623 4.139866 4.891240 7.084703 7.352764 7.669169 2.141013 1.092585 2.142925 7.904478 3.511135 2.536285 4.035631 4.661241 4.849641 10.016736 2.781198 2.925320 2.254921 2.583083 6.169808 4.399540 7.801121 7.980581 0.000000 5.277752 7.411020 9.293773 4.139220 9.848151 10.023423 7.021705 4.222883 2.878909 5.864232 5.394313 6.701587 8.087121 7.070423 8.081057 3.606089 2.901404 2.169507 9.403392 1.102955 3.230844 3.757909 2.132166 3.209802 10.036757 4.184946 2.147528 3.536527 3.535966 6.270983 5.651347 7.296720 7.376526 3.871841 0.000000 3.554412 6.113225 7.593169 3.547497 8.255996 8.442545 5.399849 2.991624 3.439591 4.198876 3.966383 5.261713 6.416104 5.353163 6.366347 2.851044 2.823996 2.156921 7.786684 1.100459 3.244920 3.794073 2.144049 3.236704 8.316123 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9.606010 10.590824 10.265170 4.452591 10.075088 10.388888 10.348647 9.974846 10.098823 1.091431 8.142047 12.018434 12.685662 11.812425 6.079281 8.087081 3.852334 3.974944 10.907119 11.007734 9.300595 10.731293 9.731842 11.366833 10.014535 10.235613 0.000000 4.563323 7.137402 2.107575 9.150295 5.517015 5.072742 4.962515 7.435885 10.759475 5.117143 6.618383 6.310262 3.979991 2.733082 2.748324 8.626881 9.593726 9.186703 4.806483 8.792229 9.443128 9.377694 8.661212 8.930257 1.096337 7.286584 10.810596 11.649662 10.739665 5.024728 7.262207 2.602074 2.480353 10.058860 9.661023 7.968459 9.933237 8.896061 10.425431 8.580036 9.064685 1.778005 0.000000 5.039181 6.536385 2.093289 8.987937 4.231838 4.273908 4.473370 7.420215 10.912832 4.937527 6.337475 5.810893 3.398380 3.320507 2.653618 8.613735 9.770871 9.632469 3.821531 9.404950 9.964487 10.141211 9.534741 9.865044 1.096659 7.434064 11.088534 11.797049 10.747181 4.720995 6.825925 3.696061 3.047158 10.153543 10.252446 8.514208 10.326994 9.672896 11.212979 9.570911 10.158720 1.785394 1.786924 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3437202 0.1153855 0.0995792</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.347994" y3="-1.344319" z3="-1.078558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-1.576827" y3="2.123727" z3="1.526568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-4.182705" y3="-2.335281" z3="-0.203663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.237641" y3="2.886087" z3="-1.126208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-4.714169" y3="1.492001" z3="0.357944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.678653" y3="-0.192111" z3="1.876083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.053145" y3="0.605129" z3="-0.246947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="1.122265" y3="1.230978" z3="-0.003027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.607302" y3="2.314921" z3="-0.277412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-0.992969" y3="0.368776" z3="-1.221137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-0.183045" y3="1.515862" z3="-0.537964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.357725" y3="1.544227" z3="0.484886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-3.149654" y3="-0.233768" z3="0.032536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-2.016034" y3="-2.107585" z3="-1.295118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-3.128109" y3="-1.485076" z3="-0.472701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.214548" y3="1.950018" z3="-0.327039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.507201" y3="1.561375" z3="0.439777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="3.777673" y3="0.082463" z3="0.55975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-4.300354" y3="0.41063" z3="0.846585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="3.936904" y3="-0.721733" z3="-0.714975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="3.825137" y3="-0.474937" z3="1.778503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="4.027143" y3="-1.940933" z3="2.023474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="4.104411" y3="-2.197417" z3="-0.460895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="4.144083" y3="-2.74176" z3="0.756082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-4.902196" y3="-2.809868" z3="-1.347702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="1.223407" y3="0.484966" z3="0.675242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.101067" y3="1.728375" z3="-0.954823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="5.300085" y3="2.697412" z3="0.368681">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="4.139715" y3="3.077179" z3="-0.803732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-1.302221" y3="0.55816" z3="-2.251717">
                              <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="a32" x3="-1.89723" y3="-3.150002" z3="-0.983832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="-2.248799" y3="-2.110766" z3="-2.365214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.432306" y3="2.009772" z3="1.433671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="4.8011" y3="-0.365699" z3="-1.300809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="3.072747" y3="-0.555381" z3="-1.375841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="3.707306" y3="0.153237" z3="2.659281">
                              <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="a39" x3="4.922286" y3="-2.080837" z3="2.649416">
                              <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="a41" x3="4.267977" y3="-3.816533" z3="0.864541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-5.746279" y3="-3.384402" z3="-0.961854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="-4.290432" y3="-3.464198" z3="-1.979953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="-5.276612" y3="-1.974316" z3="-1.951378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
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                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
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                           <atom elementType="H" id="a30" x3="-1.31129" y3="0.560203" z3="-2.252567">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a31" x3="-0.110997" y3="2.405923" z3="-1.158038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a32" x3="-1.914643" y3="-3.147524" z3="-0.989523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a33" x3="-2.265573" y3="-2.106853" z3="-2.369641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.422081" y3="2.004315" z3="1.431879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="4.813821" y3="-0.363631" z3="-1.297033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="3.086936" y3="-0.563867" z3="-1.378295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="3.707519" y3="0.154135" z3="2.658239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="3.217207" y3="-2.323538" z3="2.646081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a39" x3="4.936202" y3="-2.072747" z3="2.654225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="4.222519" y3="-2.827594" z3="-1.338821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="4.295047" y3="-3.814682" z3="0.870543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-5.759817" y3="-3.377831" z3="-0.965061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="-4.300148" y3="-3.469718" z3="-1.976127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="-5.2818" y3="-1.976628" z3="-1.962944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3601,-1.3473,-1.0857;-1.5696,2.1136,1.5333;-4.197,-2.3281,-.2075;2.2379,2.873,-1.1384;-4.7049,1.5083,.3724;-4.6901,-.1912,1.8733;-2.0569,.6048,-.2453;1.1207,1.2241,-.0076;4.6041,2.3187,-.2734;-1.0002,.3682,-1.2231;-.1855,1.5112,-.5392;-1.3566,1.5391,.4875;-3.157,-.2296,.0333;-2.0312,-2.1047,-1.3;-3.1409,-1.48,-.4758;2.2133,1.941,-.3341;3.5044,1.5579,.438;3.7822,.0805,.5592;-4.3033,.418,.8508;3.9496,-.7242,-.7142;3.831,-.4748,1.7788;4.0415,-1.9391,2.0263;4.1248,-2.1985,-.4576;4.1655,-2.7408,.7602;-4.9125,-2.8087,-1.3515;1.2216,.4804,.6731;5.1114,1.733,-.9414;5.2855,2.7134,.3776;4.133,3.0728,-.8088;-1.3113,.5602,-2.2526;-.111,2.4059,-1.158;-1.9146,-3.1475,-.9895;-2.2656,-2.1069,-2.3696;3.4221,2.0043,1.4319;4.8138,-.3636,-1.297;3.0869,-.5639,-1.3783;3.7075,.1541,2.6582;3.2172,-2.3235,2.6461;4.9362,-2.0727,2.6542;4.2225,-2.8276,-1.3388;4.295,-3.8147,.8705;-5.7598,-3.3778,-.9651;-4.3001,-3.4697,-1.9761;-5.2818,-1.9766,-1.9629;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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4.114243 2.561397 0.000000 2.850033 4.406697 1.380806 6.951196 3.477820 3.095026 2.361035 5.068782 8.628758 2.925188 4.205415 3.636799 1.350101 1.516931 0.000000 4.242636 4.222223 7.702826 1.231269 6.967651 7.554860 4.475271 1.346974 2.421159 3.686575 2.445628 3.685245 5.804009 5.942721 6.355380 0.000000 5.069142 5.220485 8.650417 2.412112 8.209723 8.501125 5.683616 2.447862 1.514646 4.946353 3.817387 4.861315 6.908910 6.861328 7.363696 1.552362 0.000000 4.680026 5.807213 8.369996 3.614473 8.608405 8.577906 5.917537 2.951725 2.525535 5.111836 4.358432 5.342307 6.965978 6.482795 7.171856 2.592474 1.508224 0.000000 4.734463 3.288442 2.944913 7.264377 1.256563 1.251509 2.506505 5.550333 9.176984 3.900445 4.481417 3.173569 1.549772 4.018977 2.590991 6.796279 7.901237 8.097767 0.000000 4.370356 6.600403 8.318485 4.006129 9.003646 9.034603 6.169642 3.506819 3.143495 5.094459 4.703908 5.892599 7.162901 6.165965 7.134701 3.203488 2.594937 1.515534 8.477276 0.000000 5.150911 5.993780 8.475185 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11.213165 9.562728 10.154954 1.785397 1.786934 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3436684 0.1154150 0.0996344</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.349866" y3="-1.314154" z3="-1.113836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-1.552969" y3="2.045615" z3="1.623429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-4.179361" y3="-2.342899" z3="-0.25789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.227384" y3="2.859385" z3="-1.166351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-4.670218" y3="1.494028" z3="0.476842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.719629" y3="-0.301785" z3="1.860639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.053343" y3="0.599113" z3="-0.203486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="1.12359" y3="1.242279" z3="0.02187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.61112" y3="2.289731" z3="-0.35544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.004055" y3="0.399624" z3="-1.196373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-0.191935" y3="1.528205" z3="-0.486165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.350483" y3="1.511332" z3="0.554676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-3.149047" y3="-0.249192" z3="0.052865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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11.233982 9.439871 10.110414 1.785186 1.787097 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3433073 0.1155308 0.1003412</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O" id="a2" x3="-1.566006" y3="2.097661" z3="1.548623">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-4.194664" y3="-2.331251" z3="-0.213681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.234241" y3="2.873895" z3="-1.138663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-4.699404" y3="1.508361" z3="0.386474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O" id="a6" x3="-4.692257" y3="-0.202486" z3="1.874333">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.05859" y3="0.605033" z3="-0.242005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="1.119914" y3="1.22356" z3="-0.006727">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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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>
                           <atom elementType="C" id="a11" x3="-0.187744" y3="1.513558" z3="-0.532586">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a12" x3="-1.356343" y3="1.532861" z3="0.496837">
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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>
                           <atom elementType="C" id="a14" x3="-2.03266" y3="-2.098402" z3="-1.311228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a15" x3="-3.141071" y3="-1.479694" z3="-0.480638">
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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="3.504858" y3="1.556891" z3="0.432072">
                              <property dictRef="g:atomicType">
                                 <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>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
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</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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0.000000 2.430360 4.101311 4.569001 4.374331 4.390022 5.386745 2.141915 3.375737 6.475091 1.092445 2.260529 2.910600 3.043373 2.922149 3.268268 4.240872 5.604630 5.842662 4.312664 5.637856 6.622849 7.307190 6.371576 7.086920 5.016565 3.874177 6.643047 7.418950 6.167220 0.000000 3.761381 3.075574 6.325560 2.394577 4.916874 6.074776 2.803388 2.058224 4.797094 2.223956 1.090377 2.238243 4.199786 4.904463 4.974611 2.508815 4.040658 4.851359 5.053200 5.154990 5.697281 6.804530 6.307811 6.970580 7.093072 2.972121 5.261176 5.623327 4.314004 2.458914 0.000000 2.380173 5.840625 2.547663 7.309067 5.597722 4.966555 3.827769 5.409926 8.529377 3.640383 4.988473 4.942958 3.332431 1.094318 2.132879 6.581094 7.315542 6.728813 4.671491 6.345328 6.923389 6.797943 6.138989 6.351140 3.037309 5.077527 8.536593 9.377486 8.675703 3.964932 5.840916 0.000000 2.419943 5.788848 2.907244 6.820855 5.151677 5.248627 3.450709 5.304776 8.429659 3.007631 4.557790 4.719614 3.176422 1.094964 2.178280 6.368377 7.389092 7.071046 4.571463 6.581240 7.563106 7.706632 6.683699 7.199200 2.920897 5.306096 8.420373 9.365377 8.378647 2.837593 5.146865 1.763687 0.000000 5.650090 4.995018 8.921574 2.956473 8.207270 8.426415 5.901871 2.825566 2.097999 5.413321 4.139741 4.895177 7.092011 7.358515 7.676335 2.139844 1.092652 2.142583 7.912009 3.510713 2.535985 4.035363 4.660986 4.849453 10.023423 2.785195 2.927615 2.257898 2.576951 6.169464 4.394595 7.807480 7.985177 0.000000 5.265044 7.405184 9.278469 4.144767 9.837616 10.018444 7.016534 4.221139 2.875088 5.861014 5.394718 6.697495 8.078402 7.056677 8.068754 3.607089 2.899751 2.169884 9.395422 1.103074 3.232187 3.759835 2.132128 3.210786 10.022373 4.180566 2.143184 3.520526 3.543221 6.270923 5.658601 7.277887 7.366438 3.870124 0.000000 3.539047 6.106377 7.575265 3.559428 8.245824 8.433888 5.394631 2.992231 3.440109 4.198003 3.970233 5.257629 6.405840 5.337470 6.351918 2.856925 2.825295 2.156935 7.777030 1.100514 3.243944 3.792484 2.143897 3.235736 8.300519 2.960225 3.086757 4.313544 3.839007 4.630716 4.382442 5.629221 5.654807 3.822937 1.740394 0.000000 5.739527 5.727729 8.771776 4.892962 8.813747 8.446259 6.471290 3.864231 3.753309 6.109564 5.214743 5.675530 7.361645 7.337629 7.712348 3.790505 2.634372 2.101500 8.215581 3.493107 1.088128 2.211942 3.926489 3.491916 9.964302 3.197631 4.181555 3.770240 4.549657 7.037832 5.844392 7.481816 8.138772 2.237411 4.140538 4.145707 0.000000 5.279238 6.603890 7.950534 6.503971 9.082499 8.226900 6.692672 4.901634 5.655997 6.334896 6.036723 6.357398 7.203141 6.585869 7.141357 5.299437 4.474741 3.232662 8.201657 3.791663 2.132314 1.100634 3.235504 2.151752 9.081924 3.966789 5.741479 5.890854 6.474167 7.280762 6.923210 6.360131 7.453228 4.500297 4.684375 4.390840 2.526526 0.000000 6.539794 7.801818 9.579671 6.793218 10.527867 9.840813 8.032776 5.702438 5.288093 7.508065 7.020733 7.566731 8.707129 8.025062 8.689688 5.697847 4.487951 3.218798 9.736105 3.761316 2.131056 1.101120 3.218976 2.151159 10.666109 4.923433 5.248347 5.300193 6.254818 8.381008 7.751574 7.848109 8.798373 4.516175 4.310532 4.685790 2.542797 1.737140 0.000000 4.830845 8.133192 8.508950 6.049434 10.073020 9.834384 7.246291 5.278618 5.265706 6.137621 6.246898 7.319052 7.946491 6.301992 7.538462 5.276977 4.785760 3.500361 9.383578 2.211044 3.925364 3.485202 1.087072 2.101613 9.138186 4.900489 4.658755 5.881558 5.932332 6.572674 6.813433 6.155776 6.622730 5.626813 2.533138 2.533391 5.013153 4.140109 4.126459 0.000000 5.639903 8.355301 8.695269 7.286356 10.468965 9.742474 7.826525 6.024255 6.244124 7.081710 7.109596 7.794256 8.318647 6.921277 7.919576 6.242385 5.447579 3.941056 9.586460 3.490207 3.492211 2.217700 2.098742 1.087226 9.536997 5.287779 5.894253 6.605941 7.095380 7.788837 7.899620 6.532579 7.538154 5.910571 4.108774 4.132544 4.392455 2.557601 2.573628 2.420917 0.000000 5.768932 7.344634 2.029163 10.149631 5.185256 4.398557 5.486848 8.332161 11.841211 6.063752 7.427712 6.758458 4.206435 3.952937 3.271052 9.603472 10.589134 10.261515 4.457335 10.062716 10.392000 10.352782 9.966734 10.098076 1.091395 8.143692 11.995993 12.683018 11.812492 6.082860 8.089040 3.849581 3.973531 10.914014 10.990749 9.282047 10.739534 9.739517 11.372177 10.002994 10.237337 0.000000 4.561023 7.134794 2.107669 9.141545 5.524242 5.070337 4.962008 7.433756 10.747657 5.116687 6.617593 6.308602 3.979803 2.731095 2.747620 8.621325 9.589831 9.184182 4.808584 8.781430 9.449525 9.388489 8.658298 8.937094 1.096288 7.288495 10.783781 11.641155 10.735399 5.026519 7.262397 2.599538 2.478183 10.063223 9.643943 7.950441 9.943796 8.911994 10.437587 8.574036 9.076287 1.777917 0.000000 5.040422 6.539016 2.093205 8.986169 4.242068 4.268510 4.476293 7.422986 10.908794 4.940920 6.341338 5.813859 3.400326 3.321194 2.654663 8.614245 9.772451 9.634515 3.823974 9.401678 9.972178 10.151718 9.537894 9.874182 1.096656 7.439390 11.069585 11.798183 10.750474 4.726517 6.830678 3.695784 3.047567 10.161558 10.244190 8.505926 10.337266 9.685972 11.224061 9.573002 10.171436 1.785441 1.786900 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3434701 0.1153306 0.0996871</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.358845" y3="-1.34295" z3="-1.089575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-1.56817" y3="2.105221" z3="1.543977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-4.194434" y3="-2.3305" z3="-0.21324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.236494" y3="2.871911" z3="-1.140965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-4.701197" y3="1.506775" z3="0.383168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.693466" y3="-0.203252" z3="1.872073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.056846" y3="0.604412" z3="-0.241049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="1.120723" y3="1.226264" z3="-0.004149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.604829" y3="2.315212" z3="-0.282971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.000797" y3="0.372329" z3="-1.220494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-0.186515" y3="1.513512" z3="-0.533037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.356328" y3="1.535846" z3="0.495168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-3.156189" y3="-0.231868" z3="0.035114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-2.029327" y3="-2.101084" z3="-1.305551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-3.139274" y3="-1.480399" z3="-0.47852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.213202" y3="1.941382" z3="-0.334996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.5061" y3="1.558445" z3="0.434104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="3.781833" y3="0.08089" z3="0.558808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-4.302854" y3="0.412326" z3="0.854839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="3.943335" y3="-0.727993" z3="-0.712589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="3.833959" y3="-0.47064" z3="1.78003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="4.042892" y3="-1.934507" z3="2.031404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="4.11785" y3="-2.201739" z3="-0.452024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="4.161948" y3="-2.740286" z3="0.767361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-4.909155" y3="-2.808479" z3="-1.358802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="1.222825" y3="0.483236" z3="0.67713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.106831" y3="1.727438" z3="-0.953195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="5.290799" y3="2.70757" z3="0.364719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="4.133984" y3="3.07068" z3="-0.816511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-1.312793" y3="0.567644" z3="-2.249077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="-0.11406" y3="2.410641" z3="-1.148691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="-1.911695" y3="-3.144951" z3="-0.998871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="-2.264403" y3="-2.099692" z3="-2.37504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.42783" y3="2.008072" z3="1.426873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="4.805577" y3="-0.370303" z3="-1.300016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="3.078213" y3="-0.568862" z3="-1.373839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="3.714757" y3="0.161281" z3="2.657862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="3.219744" y3="-2.315767" z3="2.654669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="4.939149" y3="-2.067718" z3="2.65712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="4.212072" y3="-2.833638" z3="-1.33156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="4.290755" y3="-3.813929" z3="0.880603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-5.755851" y3="-3.379769" z3="-0.974161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="-4.296036" y3="-3.466815" z3="-1.9854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="-5.279468" y3="-1.974945" z3="-1.967698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
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                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
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                           <atom elementType="H" id="a30" x3="-1.313173" y3="0.568975" z3="-2.248571">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a31" x3="-0.114468" y3="2.41142" z3="-1.147199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a32" x3="-1.911187" y3="-3.144518" z3="-1.000546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a33" x3="-2.264377" y3="-2.098521" z3="-2.376023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.428769" y3="2.008587" z3="1.426027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="4.804813" y3="-0.371551" z3="-1.300236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="3.077343" y3="-0.569516" z3="-1.373426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="3.715379" y3="0.162453" z3="2.657712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="3.219672" y3="-2.314416" z3="2.655986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="4.939162" y3="-2.066939" z3="2.657696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="4.210389" y3="-2.834665" z3="-1.330329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="4.289516" y3="-3.813849" z3="0.882308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-5.755275" y3="-3.379904" z3="-0.975491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="-4.2954" y3="-3.46653" z3="-1.986682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="-5.278891" y3="-1.974701" z3="-1.968487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3587,-1.3422,-1.0905;-1.5678,2.1038,1.5457;-4.1939,-2.3309,-.2141;2.2363,2.8719,-1.1413;-4.7007,1.5063,.3853;-4.6934,-.2054,1.8723;-2.0567,.6043,-.2403;1.1208,1.2265,-.0038;4.6049,2.3148,-.2845;-1.0009,.373,-1.2202;-.1866,1.5139,-.5321;-1.3562,1.5353,.4964;-3.1559,-.2323,.0355;-2.029,-2.1005,-1.3066;-3.1389,-1.4805,-.479;2.2132,1.9415,-.3352;3.5064,1.5585,.4334;3.7818,.081,.5587;-4.3026,.4112,.8558;3.9426,-.7286,-.7124;3.8342,-.4699,1.7802;4.0427,-1.9338,2.0322;4.1167,-2.2023,-.4511;4.1611,-2.7402,.7686;-4.9086,-2.8084,-1.3599;1.2232,.4835,.6774;5.1063,1.7267,-.955;5.2915,2.707,.3626;4.134,3.0703,-.8179;-1.3132,.569,-2.2486;-.1145,2.4114,-1.1472;-1.9112,-3.1445,-1.0005;-2.2644,-2.0985,-2.376;3.4288,2.0086,1.426;4.8048,-.3716,-1.3002;3.0773,-.5695,-1.3734;3.7154,.1625,2.6577;3.2197,-2.3144,2.656;4.9392,-2.0669,2.6577;4.2104,-2.8347,-1.3303;4.2895,-3.8138,.8823;-5.7553,-3.3799,-.9755;-4.2954,-3.4665,-1.9867;-5.2789,-1.9747,-1.9685;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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11.216893 9.549514 10.152040 1.785379 1.786935 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3435833 0.1154291 0.0997268</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.358528" y3="-1.341589" z3="-1.091248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-1.567506" y3="2.10245" z3="1.547405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-4.193638" y3="-2.331203" z3="-0.215055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.236022" y3="2.871754" z3="-1.141683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-4.699939" y3="1.506161" z3="0.387118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.694092" y3="-0.207387" z3="1.871975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.056711" y3="0.604189" z3="-0.239611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="1.120833" y3="1.226787" z3="-0.003284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.605034" y3="2.31423" z3="-0.286038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.001036" y3="0.373667" z3="-1.219787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-0.18676" y3="1.514181" z3="-0.531168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.356089" y3="1.534725" z3="0.497614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-3.155843" y3="-0.232633" z3="0.035765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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11.217856 9.547822 10.152030 1.785376 1.786933 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3435747 0.1154276 0.0997371</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
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                                 <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="O" id="a4" x3="2.235744" y3="2.871451" z3="-1.142248">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O" id="a5" x3="-4.699283" y3="1.505927" z3="0.389418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.056751" y3="0.604136" z3="-0.238835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="1.120784" y3="1.227147" z3="-0.002679">
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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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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </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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                                 <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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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.50692" y3="1.558651" z3="0.432063">
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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>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
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</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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0.000000 2.994822 3.340662 6.170248 3.168414 6.017247 6.076889 3.408309 1.013235 3.964243 2.926460 2.124207 2.790867 4.483931 4.604422 4.922501 2.032620 2.535516 2.592544 5.529322 3.284926 2.990535 3.953278 4.105300 4.362123 7.252479 0.000000 6.266034 7.137859 10.171605 3.095177 9.898827 10.381848 7.284432 4.127316 1.023078 6.259040 5.313341 6.626094 8.547555 8.101397 8.857626 2.966018 2.124995 2.599085 9.670842 2.728020 3.731949 4.843270 4.083068 4.880594 10.998244 4.391469 0.000000 7.100212 6.989059 10.755943 3.409636 10.064062 10.513745 7.667494 4.441032 1.021763 6.894857 5.677783 6.752904 8.950933 8.914528 9.450687 3.248117 2.123801 3.034967 9.878881 3.843780 3.771229 5.086895 5.112373 5.577316 11.722341 4.647188 1.652680 0.000000 6.301263 6.249781 9.943887 1.935515 9.051908 9.795208 6.688976 3.625324 1.037819 5.813178 4.601461 5.851512 8.048704 8.058031 8.585407 2.279782 2.060369 3.310082 9.003643 3.805787 4.401508 5.759620 5.285886 6.023603 10.797799 4.171581 1.664124 1.692740 0.000000 2.429993 4.101007 4.565602 4.371611 4.391660 5.385868 2.141757 3.375821 6.473721 1.092464 2.260175 2.910485 3.042058 2.919780 3.265595 4.239317 5.603040 5.837754 4.312401 5.626968 6.619698 7.300707 6.356227 7.074004 5.012062 3.874029 6.647616 7.415745 6.160776 0.000000 3.761983 3.075543 6.324524 2.395570 4.917820 6.077925 2.803491 2.058491 4.798677 2.223910 1.090468 2.238467 4.199634 4.903774 4.973841 2.509719 4.041806 4.850292 5.054682 5.149540 5.697871 6.802782 6.299768 6.964325 7.090340 2.972418 5.268803 5.620895 4.312153 2.458518 0.000000 2.380486 5.843128 2.547803 7.306927 5.597950 4.962803 3.827834 5.412420 8.529132 3.640010 4.989359 4.944442 3.332253 1.094327 2.132707 6.580963 7.315807 6.726132 4.670015 6.336202 6.922614 6.793064 6.123096 6.337542 3.037101 5.080819 8.539229 9.378461 8.670142 3.962882 5.840971 0.000000 2.419970 5.789997 2.906926 6.815622 5.153825 5.246563 3.451054 5.305071 8.426215 3.006775 4.556991 4.720152 3.177016 1.095020 2.178442 6.365521 7.386413 7.065188 4.571465 6.568404 7.559527 7.699337 6.664887 7.183506 2.919911 5.307153 8.421190 9.362249 8.369290 2.834780 5.144940 1.763740 0.000000 5.649232 5.000113 8.925255 2.959230 8.210842 8.434536 5.903524 2.825508 2.098401 5.413241 4.141369 4.898321 7.094756 7.358986 7.678592 2.140984 1.092657 2.143038 7.917068 3.511266 2.536320 4.035651 4.661362 4.849712 10.025139 2.784520 2.926438 2.255985 2.580292 6.169191 4.396961 7.808901 7.984022 0.000000 5.254735 7.404092 9.269924 4.140571 9.832194 10.014234 7.009416 4.219321 2.878827 5.852168 5.390164 6.693770 8.070885 7.045539 8.059587 3.605075 2.901050 2.169535 9.389792 1.102940 3.231225 3.758563 2.132182 3.210154 10.010678 4.178940 2.147766 3.531997 3.540181 6.260801 5.654760 7.267871 7.352721 3.871806 0.000000 3.529477 6.101019 7.566981 3.550850 8.237260 8.427035 5.384947 2.987807 3.440852 4.186990 3.962094 5.250256 6.396574 5.327607 6.342522 2.851325 2.824467 2.156972 7.768749 1.100461 3.244674 3.793614 2.144034 3.236418 8.289898 2.957422 3.092549 4.318573 3.831451 4.618678 4.374361 5.621833 5.642849 3.821939 1.740300 0.000000 5.739511 5.736591 8.779286 4.895008 8.819889 8.457192 6.475171 3.866539 3.752315 6.110954 5.218296 5.681455 7.367231 7.340190 7.717590 3.792068 2.634431 2.101649 8.223378 3.493278 1.088173 2.211901 3.926543 3.491864 9.969862 3.199917 4.175671 3.771338 4.550649 7.038624 5.848175 7.485284 8.139613 2.237712 4.139723 4.146448 0.000000 5.275000 6.605433 7.952301 6.502872 9.080621 8.227630 6.689962 4.901053 5.656365 6.331290 6.035463 6.356690 7.201689 6.583795 7.140624 5.298564 4.474598 3.233033 8.200755 3.792501 2.132306 1.100634 3.235913 2.151722 9.082602 3.966133 5.738731 5.895747 6.473047 7.276838 6.922435 6.359307 7.450250 4.499434 4.683930 4.393268 2.526024 0.000000 6.532286 7.806296 9.579297 6.792037 10.527506 9.843593 8.030106 5.701927 5.288336 7.502963 7.019525 7.567462 8.705425 8.019340 8.687038 5.697075 4.488223 3.218521 9.736516 3.760533 2.131063 1.101154 3.218593 2.151183 10.663408 4.922981 5.241771 5.307850 6.254494 8.374881 7.750955 7.843055 8.790751 4.517549 4.307910 4.686002 2.543184 1.737206 0.000000 4.809972 8.124034 8.488521 6.041816 10.056266 9.817113 7.229064 5.272143 5.269356 6.119492 6.235149 7.306786 7.927730 6.279072 7.517598 5.271736 4.786081 3.500441 9.365932 2.211131 3.925395 3.485197 1.087087 2.101591 9.114656 4.894493 4.663737 5.893818 5.928315 6.552974 6.802720 6.133648 6.597550 5.627224 2.534034 2.533087 5.013217 4.140390 4.126131 0.000000 5.622941 8.349182 8.680259 7.281171 10.455577 9.728842 7.812806 6.019231 6.246614 7.067472 7.100835 7.785009 8.303929 6.903411 7.903501 6.238493 5.447685 3.941085 9.572496 3.490271 3.492164 2.217660 2.098797 1.087256 9.519910 5.282721 5.894387 6.617018 7.093055 7.773651 7.891984 6.514848 7.519100 5.910782 4.108370 4.133189 4.392357 2.557114 2.574049 2.420908 0.000000 5.769507 7.346163 2.029267 10.146460 5.182641 4.393466 5.485836 8.333482 11.841160 6.061912 7.426660 6.758644 4.205632 3.953471 3.271015 9.602824 10.590200 10.260557 4.454261 10.054244 10.394754 10.352266 9.952807 10.087879 1.091430 8.146872 11.999268 12.683214 11.806859 6.078049 8.086026 3.851146 3.973309 10.917249 10.981090 9.273424 10.747580 9.743220 11.372747 9.982103 10.223278 0.000000 4.561934 7.137836 2.107637 9.138775 5.526426 5.067041 4.963375 7.435907 10.746780 5.116965 6.618353 6.310674 3.981241 2.731988 2.748750 8.620846 9.589889 9.181162 4.808532 8.771033 9.449144 9.383981 8.641376 8.923167 1.096334 7.291649 10.786373 11.640808 10.728889 5.024664 7.261851 2.599588 2.479363 10.065116 9.632275 7.941061 9.948387 8.911843 10.433105 8.550011 9.058004 1.777987 0.000000 5.037368 6.539437 2.093289 8.978944 4.244305 4.268199 4.474592 7.420528 10.903701 4.936641 6.337489 5.812673 3.400214 3.318441 2.653726 8.609400 9.768667 9.627993 3.824771 9.387062 9.969382 10.145321 9.517708 9.857971 1.096661 7.438516 11.068377 11.792610 10.739908 4.719206 6.824955 3.693570 3.043643 10.160356 10.228514 8.490847 10.340117 9.683976 11.218537 9.545750 10.151575 1.785378 1.786937 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3435573 0.1154272 0.0997503</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.356802" y3="-1.33399" z3="-1.100872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-1.562412" y3="2.081201" z3="1.571676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-4.189585" y3="-2.336431" z3="-0.228309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.231616" y3="2.870799" z3="-1.145776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-4.689602" y3="1.503218" z3="0.413546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.702872" y3="-0.235779" z3="1.868221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.056028" y3="0.601505" z3="-0.229474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="1.121873" y3="1.229159" z3="0.002768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.606188" y3="2.308407" z3="-0.307296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.002648" y3="0.381162" z3="-1.214208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-0.188442" y3="1.517048" z3="-0.517855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.354193" y3="1.525189" z3="0.515002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-3.154263" y3="-0.238424" z3="0.040277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-2.026247" y3="-2.093304" z3="-1.319756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-3.136248" y3="-1.482007" z3="-0.485651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.212978" y3="1.942123" z3="-0.337544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.510769" y3="1.559978" z3="0.423426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="3.782671" y3="0.082542" z3="0.557397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-4.301295" y3="0.397239" z3="0.866074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="3.930117" y3="-0.737655" z3="-0.708446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="3.842504" y3="-0.459047" z3="1.782719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="4.047049" y3="-1.921618" z3="2.044753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="4.101305" y3="-2.209805" z3="-0.43689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="4.153269" y3="-2.73828" z3="0.786592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-4.903613" y3="-2.805501" z3="-1.378012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="1.228018" y3="0.486613" z3="0.683876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.094103" y3="1.717055" z3="-0.984743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="5.30376" y3="2.693935" z3="0.332215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="4.13532" y3="3.068155" z3="-0.834214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-1.31775" y3="0.58542" z3="-2.240067">
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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>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="-2.263767" y3="-2.083426" z3="-2.388611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.442468" y3="2.017545" z3="1.413264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="4.788742" y3="-0.388477" z3="-1.306065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="3.060084" y3="-0.580779" z3="-1.363794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="3.733014" y3="0.180841" z3="2.655998">
                              <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>
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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="H" id="a41" x3="4.279407" y3="-3.811329" z3="0.907858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-5.749712" y3="-3.380806" z3="-0.998206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="-4.289902" y3="-3.457977" z3="-2.010087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="-5.274794" y3="-1.9673" z3="-1.979896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
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                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a32" x3="-1.910002" y3="-3.142874" z3="-1.007206">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="H" id="a33" x3="-2.264485" y3="-2.093715" z3="-2.379922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.432128" y3="2.011007" z3="1.422506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="4.800404" y3="-0.376115" z3="-1.301627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="3.072626" y3="-0.572776" z3="-1.370708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="3.720074" y3="0.167438" z3="2.657448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="3.222281" y3="-2.309034" z3="2.662238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="4.941976" y3="-2.063009" z3="2.659628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="4.203755" y3="-2.838812" z3="-1.325104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="4.286922" y3="-3.813231" z3="0.889481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-5.753563" y3="-3.380414" z3="-0.981863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="-4.293433" y3="-3.46464" z3="-1.99287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="-5.277469" y3="-1.973201" z3="-1.972132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3583,-1.3397,-1.0937;-1.5663,2.0978,1.5529;-4.1928,-2.3322,-.2181;2.2351,2.8711,-1.1431;-4.6974,1.5058,.394;-4.6957,-.2141,1.8716;-2.0567,.6038,-.2373;1.1209,1.2274,-.002;4.6052,2.3127,-.2909;-1.0016,.3756,-1.2186;-.1873,1.515,-.5283;-1.3557,1.5328,.5015;-3.1555,-.2339,.0369;-2.0285,-2.0982,-1.3106;-3.1383,-1.4807,-.4809;2.2131,1.9415,-.3361;3.5074,1.5588,.4307;3.7818,.0813,.5585;-4.3021,.4074,.8591;3.9392,-.7312,-.7111;3.8364,-.467,1.7811;4.0443,-1.9304,2.0358;4.1126,-2.2044,-.447;4.1591,-2.7397,.7737;-4.907,-2.8079,-1.365;1.2241,.4847,.6795;5.1033,1.7235,-.9627;5.2945,2.7037,.3541;4.1343,3.069,-.823;-1.3148,.5739,-2.2463;-.1165,2.4142,-1.1411;-1.91,-3.1429,-1.0072;-2.2645,-2.0937,-2.3799;3.4321,2.011,1.4225;4.8004,-.3761,-1.3016;3.0726,-.5728,-1.3707;3.7201,.1674,2.6574;3.2223,-2.309,2.6622;4.942,-2.063,2.6596;4.2038,-2.8388,-1.3251;4.2869,-3.8132,.8895;-5.7536,-3.3804,-.9819;-4.2934,-3.4646,-1.9929;-5.2775,-1.9732,-1.9721;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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11.220442 9.542617 10.151458 1.785370 1.786938 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3435347 0.1154211 0.0997720</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.358248" y3="-1.338441" z3="-1.095532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-1.56539" y3="2.094806" z3="1.55634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-4.192256" y3="-2.332943" z3="-0.220025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.234594" y3="2.870673" z3="-1.144073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-4.695591" y3="1.505562" z3="0.398584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.696732" y3="-0.218465" z3="1.871257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.056668" y3="0.603483" z3="-0.235982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="1.120945" y3="1.227695" z3="-0.001334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.605359" y3="2.311744" z3="-0.293823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.001983" y3="0.376782" z3="-1.218046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-0.187605" y3="1.515525" z3="-0.526572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.355479" y3="1.531483" z3="0.503887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-3.1553" y3="-0.23467" z3="0.037519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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11.222311 9.539421 10.151237 1.785369 1.786942 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3435045 0.1154178 0.0997959</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O" id="a2" x3="-1.565712" y3="2.096057" z3="1.554807">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-4.19255" y3="-2.332686" z3="-0.219216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.234803" y3="2.870823" z3="-1.143693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-4.696331" y3="1.505617" z3="0.39671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.696265" y3="-0.216658" z3="1.871436">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.056679" y3="0.60353" z3="-0.236584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="1.120933" y3="1.227456" z3="-0.001719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.605273" y3="2.312209" z3="-0.292505">
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                                 <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="a11" x3="-0.187464" y3="1.515207" z3="-0.527385">
                              <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>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-2.028438" y3="-2.097563" z3="-1.311914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-3.138144" y3="-1.480863" z3="-0.481487">
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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="3.507668" y3="1.558895" z3="0.429891">
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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>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
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</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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0.000000 2.996909 3.338573 6.171757 3.168412 6.014742 6.079998 3.408731 1.013229 3.964188 2.927662 2.124224 2.789970 4.484757 4.606227 4.923903 2.032646 2.535591 2.591948 5.529730 3.283302 2.990584 3.952906 4.103451 4.360783 7.253890 0.000000 6.262087 7.138220 10.168706 3.094307 9.895476 10.383801 7.282760 4.126330 1.023088 6.256383 5.312206 6.625588 8.545725 8.097369 8.854769 2.965146 2.124996 2.599656 9.669909 2.728534 3.732754 4.844253 4.083926 4.881615 10.994240 4.390604 0.000000 7.098852 6.991951 10.756463 3.410449 10.063122 10.519625 7.668388 4.441480 1.021769 6.894393 5.678348 6.754758 8.952084 8.913430 9.450946 3.248620 2.123737 3.034024 9.881100 3.842959 3.769972 5.085449 5.111334 5.576027 11.721737 4.647441 1.652720 0.000000 6.299565 6.252728 9.943671 1.936250 9.050630 9.799968 6.689563 3.625885 1.037765 5.812428 4.602046 5.853319 8.049340 8.056442 8.585082 2.280327 2.060407 3.310590 9.005219 3.807237 4.401482 5.759868 5.287256 6.024504 10.796494 4.172037 1.664001 1.692728 0.000000 2.430002 4.101233 4.565169 4.369008 4.390828 5.385987 2.141766 3.375904 6.471971 1.092467 2.260231 2.910626 3.041924 2.919601 3.265348 4.238116 5.602538 5.838603 4.312107 5.627302 6.621862 7.303838 6.357690 7.076645 5.011459 3.875285 6.644456 7.414523 6.159226 0.000000 3.761945 3.075701 6.324208 2.395697 4.914909 6.079472 2.803270 2.058500 4.798844 2.223797 1.090475 2.238484 4.199377 4.903558 4.973579 2.509758 4.041648 4.850810 5.054250 5.151003 5.698003 6.803297 6.301251 6.965415 7.089886 2.972335 5.268340 5.621453 4.312884 2.458432 0.000000 2.380480 5.842544 2.547732 7.304503 5.598794 4.962197 3.827704 5.412666 8.527232 3.639922 4.989271 4.944105 3.332244 1.094327 2.132700 6.579987 7.315954 6.726557 4.670139 6.332579 6.926501 6.797669 6.119859 6.338229 3.036685 5.082760 8.535017 9.377332 8.668510 3.962741 5.840801 0.000000 2.419976 5.789906 2.906581 6.812488 5.155058 5.245478 3.451110 5.305215 8.423726 3.006738 4.556954 4.720105 3.177101 1.095020 2.178407 6.364111 7.386053 7.065951 4.571529 6.566546 7.563195 7.704277 6.664411 7.186182 2.919210 5.309036 8.416585 9.360398 8.366963 2.834661 5.144768 1.763729 0.000000 5.650909 5.001077 8.928196 2.958677 8.209162 8.441024 5.904863 2.825896 2.098257 5.413921 4.141444 4.899320 7.096931 7.360944 7.680990 2.140892 1.092669 2.143027 7.919479 3.511290 2.536230 4.035551 4.661334 4.849643 10.027333 2.785397 2.926694 2.256126 2.579416 6.169135 4.395926 7.811430 7.985342 0.000000 5.250745 7.402277 9.265590 4.141659 9.828559 10.013195 7.007382 4.218691 2.879322 5.850618 5.389897 6.692283 8.068036 7.041235 8.055798 3.605263 2.901186 2.169509 9.387305 1.102935 3.231134 3.758427 2.132173 3.210075 10.006019 4.177522 2.148505 3.531219 3.541959 6.260121 5.656449 7.262591 7.349017 3.871949 0.000000 3.525039 6.098049 7.562147 3.551865 8.233162 8.424588 5.382319 2.986828 3.441124 4.185438 3.961645 5.247914 6.393021 5.323144 6.338227 2.851388 2.824442 2.156985 7.765362 1.100458 3.244745 3.793743 2.144042 3.236493 8.285198 2.955416 3.092367 4.318072 3.833157 4.618654 4.376288 5.616335 5.639575 3.821905 1.740305 0.000000 5.744247 5.734298 8.784165 4.894750 8.817822 8.462954 6.476806 3.866965 3.751977 6.113298 5.218609 5.681092 7.369987 7.345172 7.721791 3.792074 2.634321 2.101635 8.225377 3.493266 1.088174 2.211908 3.926528 3.491859 9.974635 3.200781 4.176370 3.770151 4.549993 7.040879 5.847647 7.491243 8.144450 2.237545 4.139638 4.146490 0.000000 5.281551 6.599655 7.956597 6.503184 9.077432 8.229075 6.690679 4.901235 5.656282 6.334548 6.035839 6.354351 7.203102 6.590335 7.144559 5.298752 4.474566 3.233092 8.200279 3.792611 2.132301 1.100633 3.235966 2.151727 9.087958 3.966104 5.739611 5.894421 6.473245 7.281153 6.922898 6.366990 7.457735 4.499269 4.683898 4.393558 2.525970 0.000000 6.536485 7.802037 9.582338 6.792195 10.524488 9.845840 8.030539 5.701964 5.288111 7.505117 7.019706 7.565729 8.706436 8.023633 8.689717 5.697121 4.488142 3.218470 9.736359 3.760438 2.131056 1.101156 3.218546 2.151191 10.667034 4.922872 5.242845 5.306113 6.254400 8.377821 7.751287 7.848095 8.795773 4.517483 4.307607 4.686019 2.543259 1.737209 0.000000 4.806415 8.118853 8.482058 6.042793 10.051053 9.811666 7.225663 5.271067 5.269785 6.118376 6.234485 7.303148 7.922890 6.274521 7.512250 5.271740 4.786091 3.500432 9.360640 2.211134 3.925379 3.485196 1.087087 2.101588 9.108915 4.892295 4.664544 5.892922 5.930026 6.553997 6.804534 6.127342 6.595121 5.627209 2.534099 2.533030 5.013201 4.140430 4.126096 0.000000 5.624785 8.342804 8.678417 7.281803 10.450802 9.725180 7.810969 6.018606 6.246797 7.068582 7.100530 7.781389 8.301472 6.904580 7.902252 6.238523 5.447655 3.941083 9.568595 3.490281 3.492148 2.217658 2.098800 1.087256 9.519464 5.281278 5.895481 6.615702 7.094019 7.776700 7.893140 6.515640 7.522371 5.910701 4.108308 4.133253 4.392353 2.557062 2.574114 2.420909 0.000000 5.769290 7.346497 2.029247 10.144607 5.186130 4.390662 5.485868 8.333741 11.839888 6.061609 7.426544 6.758760 4.205786 3.953205 3.270980 9.602220 10.590545 10.260656 4.454790 10.050739 10.397667 10.355244 9.949102 10.087144 1.091429 8.148356 11.995542 12.683056 11.805897 6.077412 8.085554 3.850897 3.972691 10.919914 10.976287 9.268499 10.752733 9.748505 11.376466 9.975702 10.222250 0.000000 4.561541 7.137989 2.107659 9.136012 5.529634 5.064988 4.963518 7.435935 10.744441 5.116759 6.618225 6.310740 3.981571 2.731687 2.748873 8.619591 9.589590 9.181216 4.809171 8.767640 9.452301 9.387856 8.638486 8.923672 1.096333 7.293157 10.781606 11.639322 10.726829 5.024323 7.261532 2.599070 2.478895 10.066999 9.627165 7.936212 9.953462 8.918453 10.437464 8.544489 9.058693 1.777983 0.000000 5.036783 6.540160 2.093289 8.976517 4.248463 4.266035 4.474738 7.420464 10.901783 4.936146 6.337230 5.812965 3.400619 3.317853 2.653711 8.608285 9.768357 9.627886 3.825692 9.384164 9.971737 10.148089 9.515120 9.857975 1.096661 7.439678 11.064162 11.791688 10.738289 4.718321 6.824326 3.692983 3.042584 10.161878 10.224327 8.486773 10.344112 9.688833 11.221749 9.541114 10.151618 1.785371 1.786941 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3435201 0.1154169 0.0997847</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.358335" y3="-1.339108" z3="-1.094859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-1.56569" y3="2.096032" z3="1.554782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-4.19254" y3="-2.332727" z3="-0.219216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.234791" y3="2.870823" z3="-1.14369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-4.696308" y3="1.505586" z3="0.396713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.696252" y3="-0.216691" z3="1.871438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.056669" y3="0.603492" z3="-0.236595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="1.120942" y3="1.227409" z3="-0.001765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.605262" y3="2.312241" z3="-0.292478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.001848" y3="0.376126" z3="-1.218373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-0.187458" y3="1.515169" z3="-0.527418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.355553" y3="1.531935" z3="0.502788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-3.155391" y3="-0.234422" z3="0.037249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-2.02844" y3="-2.097602" z3="-1.311928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-3.138134" y3="-1.480901" z3="-0.481488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.213068" y3="1.941345" z3="-0.336494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.507661" y3="1.558901" z3="0.429894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="3.781894" y3="0.081434" z3="0.558474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-4.301811" y3="0.406224" z3="0.86016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="3.938416" y3="-0.731862" z3="-0.710735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="3.837067" y3="-0.466127" z3="1.78135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="4.044882" y3="-1.929416" z3="2.036944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="4.111502" y3="-2.205007" z3="-0.445813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="4.158681" y3="-2.73957" z3="0.77521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-4.90683" y3="-2.807536" z3="-1.366364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="1.224412" y3="0.484875" z3="0.67983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.102659" y3="1.722759" z3="-0.96465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="5.295173" y3="2.703008" z3="0.351987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="4.134267" y3="3.068655" z3="-0.824414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-1.315378" y3="0.575143" z3="-2.245784">
                              <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="a32" x3="-1.909795" y3="-3.142533" z3="-1.009282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="-2.264726" y3="-2.092403" z3="-2.381138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.432841" y3="2.011691" z3="1.421513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="4.799487" y3="-0.377422" z3="-1.301831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="3.071618" y3="-0.573615" z3="-1.369998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="3.721313" y3="0.168883" z3="2.657414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="3.223289" y3="-2.307476" z3="2.664198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="4.943025" y3="-2.061738" z3="2.660142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="4.201927" y3="-2.839979" z3="-1.323532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="4.286182" y3="-3.813031" z3="0.891614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-5.753311" y3="-3.38039" z3="-0.983579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="-4.293331" y3="-3.463677" z3="-1.99489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="-5.277468" y3="-1.972321" z3="-1.972754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
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                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <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="H" id="a33" x3="-2.264707" y3="-2.092513" z3="-2.381122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.432816" y3="2.011726" z3="1.421527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="4.799714" y3="-0.377477" z3="-1.301671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="3.071821" y3="-0.573431" z3="-1.370093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="3.721303" y3="0.168911" z3="2.657437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a38" x3="3.223509" y3="-2.307422" z3="2.664393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a39" x3="4.943243" y3="-2.061667" z3="2.659974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="4.201592" y3="-2.839979" z3="-1.323525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="4.285842" y3="-3.813037" z3="0.891623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-5.75344" y3="-3.380214" z3="-0.983616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="-4.293528" y3="-3.463532" z3="-1.995028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="-5.277503" y3="-1.972071" z3="-1.972639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3583,-1.3392,-1.0949;-1.5657,2.096,1.5547;-4.1925,-2.3328,-.2192;2.2348,2.8709,-1.1437;-4.6963,1.5055,.3967;-4.6962,-.2168,1.8715;-2.0566,.6034,-.2366;1.121,1.2273,-.0018;4.6052,2.3123,-.2924;-1.0018,.376,-1.2184;-.1874,1.5151,-.5275;-1.3555,1.5319,.5027;-3.1554,-.2345,.0373;-2.0284,-2.0977,-1.3119;-3.1381,-1.481,-.4815;2.2131,1.9413,-.3365;3.5077,1.5589,.4299;3.7819,.0815,.5585;-4.3018,.4061,.8602;3.9385,-.7318,-.7107;3.8371,-.4661,1.7814;4.045,-1.9294,2.037;4.1113,-2.205,-.4458;4.1585,-2.7396,.7752;-4.9069,-2.8074,-1.3664;1.2244,.4848,.6798;5.1026,1.7228,-.9646;5.2952,2.703,.352;4.1343,3.0687,-.8244;-1.3154,.575,-2.2458;-.1171,2.4147,-1.1397;-1.9098,-3.1426,-1.0093;-2.2647,-2.0925,-2.3811;3.4328,2.0117,1.4215;4.7997,-.3775,-1.3017;3.0718,-.5734,-1.3701;3.7213,.1689,2.6574;3.2235,-2.3074,2.6644;4.9432,-2.0617,2.66;4.2016,-2.84,-1.3235;4.2858,-3.813,.8916;-5.7534,-3.3802,-.9836;-4.2935,-3.4635,-1.995;-5.2775,-1.9721,-1.9726;</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.distmat">
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11.221978 9.540852 10.151390 1.785371 1.786943 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3435246 0.1154168 0.0997853</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.358328" y3="-1.339128" z3="-1.094883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-1.565671" y3="2.095979" z3="1.554791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-4.19252" y3="-2.332774" z3="-0.219229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.234781" y3="2.870815" z3="-1.1437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-4.696307" y3="1.505538" z3="0.396714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.696241" y3="-0.216736" z3="1.871442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.056665" y3="0.603462" z3="-0.2366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="1.12095" y3="1.227379" z3="-0.001788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.605253" y3="2.312262" z3="-0.29248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.001848" y3="0.376102" z3="-1.218386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-0.187455" y3="1.515141" z3="-0.527426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.355543" y3="1.531895" z3="0.502788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-3.15538" y3="-0.234462" z3="0.037251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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11.221970 9.541083 10.151639 1.785371 1.786941 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3435232 0.1154162 0.0997849</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
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                           </atom>
                           <atom elementType="O" id="a2" x3="-1.565672" y3="2.095966" z3="1.554811">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-4.192511" y3="-2.332778" z3="-0.219238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.234781" y3="2.870814" z3="-1.143704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-4.696315" y3="1.505525" z3="0.396717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.696241" y3="-0.216752" z3="1.871442">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.056665" y3="0.603464" z3="-0.236593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="1.120952" y3="1.227388" z3="-0.001776">
                              <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="a10" x3="-1.001845" y3="0.376111" z3="-1.218378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-0.187455" y3="1.515147" z3="-0.52741">
                              <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="a13" x3="-3.155378" y3="-0.234465" z3="0.037253">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-2.028419" y3="-2.097623" z3="-1.311948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a15" x3="-3.138112" y3="-1.480937" z3="-0.481496">
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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="3.507667" y3="1.558912" z3="0.429884">
                              <property dictRef="g:atomicType">
                                 <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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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
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</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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0.000000 2.996938 3.338544 6.171767 3.168412 6.014740 6.080011 3.408735 1.013229 3.964185 2.927683 2.124223 2.789955 4.484758 4.606243 4.923905 2.032648 2.535591 2.591946 5.529736 3.283267 2.990613 3.952932 4.103317 4.360680 7.253919 0.000000 6.262136 7.138181 10.168738 3.094308 9.895471 10.383815 7.282772 4.126320 1.023088 6.256417 5.312207 6.625573 8.545741 8.097419 8.854796 2.965142 2.124999 2.599672 9.669919 2.728580 3.732755 4.844259 4.084029 4.881694 10.994314 4.390606 0.000000 7.098892 6.991892 10.756474 3.410447 10.063092 10.519613 7.668380 4.441481 1.021769 6.894412 5.678340 6.754726 8.952077 8.913462 9.450951 3.248617 2.123734 3.034022 9.881084 3.842984 3.769947 5.085426 5.111414 5.576084 11.721771 4.647438 1.652721 0.000000 6.299594 6.252688 9.943683 1.936252 9.050611 9.799966 6.689561 3.625885 1.037764 5.812446 4.602043 5.853298 8.049340 8.056469 8.585089 2.280326 2.060406 3.310595 9.005213 3.807265 4.401476 5.759865 5.287302 6.024536 10.796505 4.172037 1.663997 1.692726 0.000000 2.430005 4.101231 4.565168 4.369022 4.390803 5.385988 2.141765 3.375903 6.472005 1.092467 2.260231 2.910624 3.041926 2.919612 3.265351 4.238137 5.602571 5.838665 4.312102 5.627356 6.621947 7.303944 6.357628 7.076620 5.011403 3.875310 6.644506 7.414552 6.159253 0.000000 3.761939 3.075697 6.324211 2.395688 4.914903 6.079478 2.803268 2.058501 4.798835 2.223798 1.090475 2.238482 4.199379 4.903560 4.973577 2.509753 4.041639 4.850815 5.054254 5.151002 5.698023 6.803326 6.301161 6.965347 7.089818 2.972333 5.268339 5.621439 4.312876 2.458432 0.000000 2.380484 5.842538 2.547719 7.304518 5.598787 4.962208 3.827708 5.412653 8.527271 3.639925 4.989268 4.944100 3.332242 1.094327 2.132697 6.580004 7.315990 6.726619 4.670143 6.332611 6.926606 6.797805 6.119744 6.338169 3.036836 5.082778 8.535072 9.377371 8.668542 3.962754 5.840803 0.000000 2.419979 5.789908 2.906555 6.812518 5.155039 5.245476 3.451116 5.305213 8.423783 3.006745 4.556960 4.720107 3.177099 1.095020 2.178402 6.364143 7.386104 7.066033 4.571523 6.566612 7.563311 7.704422 6.664342 7.186160 2.919248 5.309066 8.416661 9.360453 8.367012 2.834679 5.144781 1.763728 0.000000 5.650947 5.001008 8.928199 2.958662 8.209123 8.441007 5.904845 2.825906 2.098250 5.413931 4.141427 4.899278 7.096914 7.360966 7.680984 2.140886 1.092669 2.143026 7.919454 3.511292 2.536229 4.035551 4.661331 4.849640 10.027350 2.785397 2.926696 2.256120 2.579405 6.169149 4.395899 7.811460 7.985380 0.000000 5.250813 7.402292 9.265637 4.141779 9.828620 10.013240 7.007450 4.218719 2.879417 5.850714 5.389967 6.692325 8.068092 7.041304 8.055851 3.605340 2.901242 2.169511 9.387361 1.102935 3.231092 3.758345 2.132172 3.210033 10.006162 4.177541 2.148617 3.531293 3.542078 6.260255 5.656546 7.262643 7.349128 3.871995 0.000000 3.525122 6.098017 7.562221 3.551812 8.233184 8.424638 5.382352 2.986764 3.441068 4.185486 3.961631 5.247903 6.393068 5.323237 6.338294 2.851329 2.824396 2.156986 7.765404 1.100457 3.244782 3.793812 2.144041 3.236530 8.285356 2.955401 3.092319 4.318021 3.833097 4.618723 4.376267 5.616437 5.639694 3.821868 1.740309 0.000000 5.744362 5.734271 8.784242 4.894758 8.817846 8.463001 6.476853 3.867009 3.751957 6.113374 5.218643 5.681102 7.370035 7.345270 7.721858 3.792094 2.634322 2.101635 8.225417 3.493267 1.088175 2.211908 3.926527 3.491858 9.974776 3.200828 4.176362 3.770113 4.549977 7.040960 5.847667 7.491353 8.144564 2.237546 4.139610 4.146517 0.000000 5.281845 6.599701 7.956838 6.503269 9.077581 8.229233 6.690861 4.901348 5.656295 6.334773 6.035982 6.354462 7.203293 6.590620 7.144791 5.298836 4.474598 3.233136 8.200443 3.792689 2.132304 1.100631 3.236009 2.151730 9.088338 3.966226 5.739650 5.894390 6.473276 7.281399 6.923028 6.367293 7.458043 4.499267 4.683894 4.393748 2.525925 0.000000 6.536617 7.802071 9.582489 6.792172 10.524585 9.845982 8.030631 5.701986 5.288033 7.505210 7.019749 7.565782 8.706547 8.023775 8.689845 5.697111 4.488110 3.218422 9.736479 3.760350 2.131053 1.101158 3.218498 2.151189 10.667301 4.922922 5.242753 5.306025 6.254333 8.377918 7.751310 7.848256 8.795922 4.517485 4.307397 4.686003 2.543304 1.737210 0.000000 4.806171 8.118606 8.481773 6.042749 10.050798 9.811398 7.225424 5.270867 5.269872 6.118169 6.234288 7.302910 7.922625 6.274266 7.511975 5.271653 4.786084 3.500432 9.360379 2.211134 3.925378 3.485196 1.087087 2.101589 9.108786 4.892100 4.664686 5.893041 5.930091 6.553830 6.804377 6.127075 6.594912 5.627203 2.534141 2.532989 5.013199 4.140465 4.126060 0.000000 5.624658 8.342580 8.678205 7.281772 10.450592 9.724954 7.810788 6.018463 6.246858 7.068452 7.100386 7.781193 8.301265 6.904422 7.902050 6.238463 5.447649 3.941083 9.568380 3.490282 3.492148 2.217659 2.098801 1.087256 9.519436 5.281130 5.895584 6.615786 7.094062 7.776608 7.893026 6.515475 7.522260 5.910695 4.108277 4.133280 4.392351 2.557022 2.574159 2.420911 0.000000 5.769332 7.346444 2.029252 10.144591 5.185987 4.390583 5.485821 8.333734 11.839926 6.061583 7.426512 6.758712 4.205733 3.953250 3.270979 9.602226 10.590585 10.260751 4.454688 10.050827 10.397813 10.355450 9.949072 10.087170 1.091429 8.148387 11.995611 12.683090 11.805911 6.077370 8.085505 3.850998 3.972701 10.919933 10.976408 9.268643 10.752871 9.748864 11.376730 9.975539 10.222186 0.000000 4.561619 7.137934 2.107658 9.135985 5.529423 5.064930 4.963439 7.435942 10.744521 5.116697 6.618172 6.310677 3.981490 2.731761 2.748859 8.619615 9.589685 9.181400 4.809045 8.767813 9.452563 9.388210 8.638582 8.923855 1.096334 7.293241 10.781721 11.639409 10.726862 5.024201 7.261436 2.599300 2.478855 10.067082 9.627357 7.936419 9.953712 8.918986 10.437859 8.544447 9.058810 1.777985 0.000000 5.036856 6.539958 2.093287 8.976455 4.248108 4.265770 4.474595 7.420402 10.901787 4.936090 6.337131 5.812799 3.400453 3.317982 2.653691 8.608244 9.768352 9.627962 3.825401 9.384281 9.971845 10.148274 9.515143 9.858033 1.096660 7.439654 11.064222 11.791677 10.738266 4.718274 6.824209 3.693185 3.042751 10.161824 10.224500 8.486943 10.344182 9.689164 11.221968 9.541040 10.151608 1.785371 1.786941 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3435234 0.1154163 0.0997851</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.358321" y3="-1.339118" z3="-1.094881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="-1.565672" y3="2.095966" z3="1.554811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="-4.192511" y3="-2.332778" z3="-0.219238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.234781" y3="2.870814" z3="-1.143704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-4.696315" y3="1.505525" z3="0.396717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.696241" y3="-0.216752" z3="1.871442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="-2.056665" y3="0.603464" z3="-0.236593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="1.120952" y3="1.227388" z3="-0.001776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.605257" y3="2.312253" z3="-0.2925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="-1.001845" y3="0.376111" z3="-1.218378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="-0.187455" y3="1.515147" z3="-0.52741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-1.355543" y3="1.531891" z3="0.502804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="-3.155378" y3="-0.234465" z3="0.037253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="-2.028419" y3="-2.097623" z3="-1.311948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="-3.138112" y3="-1.480937" z3="-0.481496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="2.213068" y3="1.941339" z3="-0.336506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.507667" y3="1.558912" z3="0.429884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="3.781909" y3="0.081449" z3="0.558481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-4.301806" y3="0.406168" z3="0.860166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="3.938423" y3="-0.731863" z3="-0.71072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="3.837103" y3="-0.466095" z3="1.781363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="4.044934" y3="-1.929379" z3="2.036972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="4.11142" y3="-2.205016" z3="-0.445783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="4.158618" y3="-2.739562" z3="0.775247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-4.906866" y3="-2.807474" z3="-1.366393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a26" x3="1.224429" y3="0.484869" z3="0.679833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="5.102653" y3="1.72277" z3="-0.964673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="5.295172" y3="2.703028" z3="0.351958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="4.134254" y3="3.068661" z3="-0.824436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="-1.315381" y3="0.575139" z3="-2.245786">
                              <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="a32" x3="-1.909769" y3="-3.142556" z3="-1.009313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="-2.264716" y3="-2.092415" z3="-2.381156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.432849" y3="2.011714" z3="1.421498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="4.799534" y3="-0.377475" z3="-1.301789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="3.071655" y3="-0.573572" z3="-1.370009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="3.721352" y3="0.168924" z3="2.657421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="3.223401" y3="-2.307423" z3="2.664312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="4.943138" y3="-2.061687" z3="2.660088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="4.201761" y3="-2.840007" z3="-1.323497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="4.28605" y3="-3.81303" z3="0.891663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-5.753333" y3="-3.380357" z3="-0.98362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="-4.293404" y3="-3.46356" z3="-1.995013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="-5.277527" y3="-1.972198" z3="-1.972684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H19N3O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.25329999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3583,-1.3391,-1.0949;-1.5657,2.096,1.5548;-4.1925,-2.3328,-.2192;2.2348,2.8708,-1.1437;-4.6963,1.5055,.3967;-4.6962,-.2168,1.8714;-2.0567,.6035,-.2366;1.121,1.2274,-.0018;4.6053,2.3123,-.2925;-1.0018,.3761,-1.2184;-.1875,1.5151,-.5274;-1.3555,1.5319,.5028;-3.1554,-.2345,.0373;-2.0284,-2.0976,-1.3119;-3.1381,-1.4809,-.4815;2.2131,1.9413,-.3365;3.5077,1.5589,.4299;3.7819,.0814,.5585;-4.3018,.4062,.8602;3.9384,-.7319,-.7107;3.8371,-.4661,1.7814;4.0449,-1.9294,2.037;4.1114,-2.205,-.4458;4.1586,-2.7396,.7752;-4.9069,-2.8075,-1.3664;1.2244,.4849,.6798;5.1027,1.7228,-.9647;5.2952,2.703,.352;4.1343,3.0687,-.8244;-1.3154,.5751,-2.2458;-.1171,2.4148,-1.1396;-1.9098,-3.1426,-1.0093;-2.2647,-2.0924,-2.3812;3.4328,2.0117,1.4215;4.7995,-.3775,-1.3018;3.0717,-.5736,-1.37;3.7214,.1689,2.6574;3.2234,-2.3074,2.6643;4.9431,-2.0617,2.6601;4.2018,-2.84,-1.3235;4.2861,-3.813,.8917;-5.7533,-3.3804,-.9836;-4.2934,-3.4636,-1.995;-5.2775,-1.9722,-1.9727;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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11.221968 9.541040 10.151608 1.785371 1.786941 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3435234 0.1154163 0.0997851</array>
                  </module>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="44">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="44">16 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008780387 -0.011363118 -0.002525610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013368727 0.008705034 0.001632735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010778973 0.000882305 0.004988466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002817091 -0.001212811 0.009581605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002176156 -0.064269395 0.014903636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016356836 -0.026100588 0.029695333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003546908 -0.010283332 -0.025062701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016762546 0.005605915 -0.014293532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013526021 -0.003128344 -0.002824560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004514063 0.001441186 0.004073243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014277583 0.027545710 -0.015638507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011871452 0.008403108 0.014319819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024552920 -0.035896491 0.013125375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013746866 -0.004623258 -0.019994595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014176275 -0.012058473 0.002813497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042108890 0.007160521 0.000114172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036217728 -0.006485376 0.021067350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013977667 -0.019366021 0.006395614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016480284 0.118743881 -0.031451696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008493427 0.000965462 -0.013176747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005853764 0.011602747 0.000714196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005735988 -0.004151272 0.009721611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007618461 -0.011280795 0.001969641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000843674 -0.004842635 -0.012124370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014049307 0.000967877 -0.021853366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000561308 0.001801003 -0.008654939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006393060 0.009585319 0.000954797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003225230 0.004098117 0.003983875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003146801 0.004810087 -0.006192603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003747124 -0.004384796 0.012721741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007742941 -0.009873912 0.012104584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002272782 0.014626133 -0.001743310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008140507 -0.004374646 0.009496559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008905042 0.000185560 -0.012169862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006761439 -0.007576041 -0.000797289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011125113 0.002902884 0.000742083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003538509 -0.006577733 -0.006067872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008277044 0.005521531 -0.000412874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010102003 -0.002019754 0.000050843</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003808846 0.008336933 0.007023828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003980807 0.010111783 0.003636266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015140068 0.006261957 0.000617968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013307320 -0.000424065 0.007768027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001401682 -0.009972195 0.000767571</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.118743881</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016766046</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">3</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1559.67389409</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT389453.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2025-11-21T23:10:08.000</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="44">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</array>
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               <bondArray/>
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                  <scalar units="unit:dalton">346.25329999999974</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
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</formula>
</molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
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            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-WATSON</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">SGERVASONI</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">NEW-compound opt 6-31G**</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#N</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Geom=AllCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Guess=TCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=Check</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Test</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GenChk</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">RB3LYP/6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom" formalCharge="0" id="mol.l202.orient" spinMultiplicity="1">
               <atomArray>
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                  </atom>
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                  </atom>
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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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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </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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                        <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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                        <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>
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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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                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a35" x3="4.799534" y3="-0.377475" z3="-1.301789">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a36" x3="3.071655" y3="-0.573572" z3="-1.370009">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a37" x3="3.721352" y3="0.168924" z3="2.657421">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a38" x3="3.223401" y3="-2.307423" z3="2.664312">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a39" x3="4.943138" y3="-2.061687" z3="2.660088">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a40" x3="4.201761" y3="-2.840007" z3="-1.323497">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a41" x3="4.28605" y3="-3.81303" z3="0.891663">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a42" x3="-5.753333" y3="-3.380357" z3="-0.98362">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a43" x3="-4.293404" y3="-3.46356" z3="-1.995013">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a44" x3="-5.277527" y3="-1.972198" z3="-1.972684">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C16H19N3O5S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">346.25329999999974</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/16C.3N.5O.S.19H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;7;8;9;2;3;4;5;6;1;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3583,-1.3391,-1.0949;-1.5657,2.096,1.5548;-4.1925,-2.3328,-.2192;2.2348,2.8708,-1.1437;-4.6963,1.5055,.3967;-4.6962,-.2168,1.8714;-2.0567,.6035,-.2366;1.121,1.2274,-.0018;4.6053,2.3123,-.2925;-1.0018,.3761,-1.2184;-.1875,1.5151,-.5274;-1.3555,1.5319,.5028;-3.1554,-.2345,.0373;-2.0284,-2.0976,-1.3119;-3.1381,-1.4809,-.4815;2.2131,1.9413,-.3365;3.5077,1.5589,.4299;3.7819,.0814,.5585;-4.3018,.4062,.8602;3.9384,-.7319,-.7107;3.8371,-.4661,1.7814;4.0449,-1.9294,2.037;4.1114,-2.205,-.4458;4.1586,-2.7396,.7752;-4.9069,-2.8075,-1.3664;1.2244,.4849,.6798;5.1027,1.7228,-.9647;5.2952,2.703,.352;4.1343,3.0687,-.8244;-1.3154,.5751,-2.2458;-.1171,2.4148,-1.1396;-1.9098,-3.1426,-1.0093;-2.2647,-2.0924,-2.3812;3.4328,2.0117,1.4215;4.7995,-.3775,-1.3018;3.0717,-.5736,-1.37;3.7214,.1689,2.6574;3.2234,-2.3074,2.6643;4.9431,-2.0617,2.6601;4.2018,-2.84,-1.3235;4.2861,-3.813,.8917;-5.7533,-3.3804,-.9836;-4.2934,-3.4636,-1.995;-5.2775,-1.9722,-1.9727;</scalar>
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</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">NEW-compound opt 6-31G**</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant" dataType="xsd:string" dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge =  0 Multiplicity = 1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 13 13 14 14 14 16 17 17 18 18 20 20 20 21 21 22 22 22 23 23 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">10 14 12 15 25 16 19 19 10 12 13 11 16 26 17 27 28 29 11 30 12 31 15 19 15 32 33 17 18 34 20 21 23 35 36 22 37 24 38 39 24 40 41 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.8361 1.8471 1.212 1.3806 1.4323 1.2312 1.2566 1.2515 1.4588 1.3785 1.4086 1.4391 1.347 1.0132 1.5146 1.0231 1.0218 1.0378 1.5614 1.0925 1.5576 1.0905 1.3502 1.5498 1.517 1.0943 1.095 1.5523 1.5082 1.0927 1.5155 1.341 1.5068 1.1029 1.1005 1.4999 1.0882 1.5038 1.1006 1.1012 1.3337 1.0871 1.0873 1.0914 1.0963 1.0967</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="83">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">10 15 10 10 12 11 11 16 17 17 17 27 27 28 1 1 1 7 7 11 8 8 8 10 10 12 2 2 7 7 7 15 1 1 1 15 15 32 3 3 13 4 4 8 9 9 9 16 16 18 17 17 20 5 5 6 18 18 18 23 23 35 18 18 22 21 21 21 24 24 38 20 20 24 22 22 23 3 3 3 42 42 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">1 3 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">14 25 12 13 13 16 26 26 27 28 29 28 29 29 7 11 30 11 30 30 10 12 31 12 31 31 7 11 11 15 19 19 15 32 33 32 33 33 13 14 14 8 17 17 16 18 34 18 34 34 20 21 21 6 13 13 23 35 36 35 36 36 22 37 37 24 38 39 38 39 39 24 40 40 23 41 41 42 43 44 43 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="83">93.3715 115.6725 95.6347 127.0197 133.8733 122.7097 119.0185 118.2147 112.2769 112.2537 106.147 107.8472 107.6893 110.5481 110.7157 117.962 109.5133 88.0299 113.391 115.6554 119.3382 116.2568 108.1417 84.8014 112.7712 114.2575 133.6953 135.1621 91.1125 117.6764 115.7411 126.517 115.4764 105.164 107.9335 108.4262 112.0078 107.3356 119.1329 114.3189 126.5087 125.2626 119.6666 115.0182 104.262 113.3373 106.0417 115.7911 106.7895 109.9395 118.235 119.0275 122.7057 129.3849 113.4561 117.1579 112.9102 110.9159 110.0715 108.5867 109.6582 104.3395 124.0175 119.4395 116.5421 113.1479 109.196 109.0672 110.4638 110.3892 104.1841 123.8407 116.0191 120.1401 123.335 116.8055 119.8595 106.2525 112.2396 111.034 108.7201 109.3626 109.1433</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="117">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="117">14 14 14 10 10 10 25 25 15 15 15 12 12 12 13 13 13 10 10 13 13 10 10 12 12 16 16 16 26 26 26 11 11 26 26 27 27 27 28 28 28 29 29 29 1 1 1 7 7 7 30 30 30 8 8 10 10 31 31 7 7 19 19 7 7 15 15 1 1 32 32 33 33 4 4 4 8 8 8 9 9 16 16 34 34 17 17 17 21 21 21 17 17 20 20 18 18 35 35 36 36 18 18 18 37 37 37 21 21 38 38 39 39 20 20 40 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="117">1 1 1 1 1 1 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="117">10 10 10 14 14 14 15 15 25 25 25 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 16 16 16 16 17 17 17 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 19 19 19 19 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="117">7 11 30 15 32 33 13 14 42 43 44 1 11 30 1 11 30 2 11 2 11 15 19 15 19 10 12 31 10 12 31 4 17 4 17 16 18 34 16 18 34 16 18 34 8 12 31 8 12 31 8 12 31 2 7 2 7 2 7 3 14 3 14 5 6 5 6 3 13 3 13 3 13 9 18 34 9 18 34 20 21 20 21 20 21 23 35 36 23 35 36 22 37 22 37 24 40 24 40 24 40 24 38 39 24 38 39 23 41 23 41 23 41 22 41 22 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="117">55.3048 154.4623 -70.4508 -46.1267 -165.5917 80.0655 120.2294 -61.9085 -174.6658 66.6243 -55.843 114.1005 -5.1471 -122.3488 -47.1001 -166.3477 76.4506 -173.0073 5.1578 -13.9187 164.2463 12.1136 -165.1355 -141.4711 41.2797 126.3513 -134.363 -4.2947 -56.4495 42.8362 172.9045 -2.5558 174.7834 -179.7764 -2.4372 -98.312 28.4574 149.1556 139.9874 -93.2432 27.4549 19.1046 145.8739 -93.4279 9.3512 -107.9355 137.909 121.8374 4.5507 -109.6049 -123.0651 119.6482 5.4927 53.058 -125.0604 173.3038 -4.8146 -74.0345 107.8471 179.2606 1.6845 -3.8229 178.6011 50.9923 -128.6672 -125.9763 54.3643 -154.8121 22.8645 -37.1562 140.5204 81.0999 -101.2235 -12.2801 -137.5054 99.7143 170.2201 44.9947 -77.7856 -60.7918 121.2058 59.6375 -118.3649 -179.2597 2.7379 -175.9429 61.9189 -53.0374 1.9814 -120.1569 124.8869 177.3423 -2.3111 -0.5662 179.7804 -1.6874 178.4313 121.7493 -58.132 -124.8227 55.296 -1.2091 -124.6762 122.0663 178.4536 54.9865 -58.2711 1.5192 -178.5406 124.2854 -55.7744 -121.0236 58.9167 -0.0428 -179.9813 179.8339 -0.1047</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="117">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="126">0.00069 0.00106 0.00127 0.00265 0.00310 0.00337 0.00459 0.00508 0.00529 0.00571 0.00614 0.00932 0.01055 0.01390 0.01402 0.01528 0.01576 0.01622 0.01779 0.01902 0.02112 0.02231 0.02592 0.03210 0.03538 0.03782 0.04245 0.04491 0.04523 0.04713 0.04810 0.04864 0.04895 0.05038 0.05183 0.05324 0.05522 0.05661 0.06215 0.06260 0.06724 0.07250 0.08192 0.08767 0.08795 0.08797 0.09076 0.09574 0.09875 0.10484 0.10553 0.11526 0.11918 0.12085 0.12109 0.12553 0.12744 0.12797 0.13869 0.14943 0.15092 0.15811 0.16118 0.16169 0.17084 0.17338 0.17452 0.18027 0.18300 0.18371 0.18690 0.18769 0.19031 0.19259 0.19511 0.20305 0.20799 0.21022 0.21482 0.21680 0.23012 0.23626 0.25998 0.26114 0.26683 0.26806 0.27448 0.29291 0.29684 0.30642 0.31160 0.31360 0.31790 0.32026 0.32633 0.32846 0.32946 0.32999 0.33345 0.33647 0.33715 0.34159 0.34268 0.34317 0.34460 0.34781 0.35598 0.35771 0.35814 0.35961 0.36195 0.37750 0.38761 0.40852 0.43640 0.43644 0.44197 0.45995 0.51424 0.56150 0.56319 0.59721 0.62940 0.76729 0.79858 0.84651</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 71.82 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">0.00000870 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="246">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117</array>
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                  <module cmlx:templateRef="preddelta">
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                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">14 25 12 13 13 16 26 26 27 28 29 28 29 29 7 11 30 11 30 30 10 12 31 12 31 31 7 11 11 15 19 19 15 32 33 32 33 33 13 14 14 8 17 17 16 18 34 18 34 34 20 21 21 6 13 13 23 35 36 35 36 36 22 37 37 24 38 39 38 39 39 24 40 40 23 41 41 42 43 44 43 44 44</array>
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                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="116">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="116">14 14 14 10 10 10 25 25 15 15 15 12 12 12 13 13 13 10 10 13 13 10 10 12 12 16 16 16 26 26 26 11 11 26 26 27 27 27 28 28 28 29 29 29 1 1 1 7 7 7 30 30 30 8 8 10 10 31 31 7 7 19 19 7 7 15 15 1 1 32 32 33 33 4 4 4 8 8 8 9 9 16 16 34 34 17 17 17 21 21 21 17 17 20 20 18 18 35 35 36 36 18 18 18 37 37 37 21 21 38 38 39 39 20 20 40</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="116">1 1 1 1 1 1 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="116">10 10 10 14 14 14 15 15 25 25 25 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 16 16 16 16 17 17 17 17 17 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 19 19 19 19 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 23 23 23 23 23 23 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="116">7 11 30 15 32 33 13 14 42 43 44 1 11 30 1 11 30 2 11 2 11 15 19 15 19 10 12 31 10 12 31 4 17 4 17 16 18 34 16 18 34 16 18 34 8 12 31 8 12 31 8 12 31 2 7 2 7 2 7 3 14 3 14 5 6 5 6 3 13 3 13 3 13 9 18 34 9 18 34 20 21 20 21 20 21 23 35 36 23 35 36 22 37 22 37 24 40 24 40 24 40 24 38 39 24 38 39 23 41 23 41 23 41 22 41 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="116">55.3048 154.4623 -70.4508 -46.1267 -165.5917 80.0655 120.2294 -61.9085 -174.6658 66.6243 -55.843 114.1005 -5.1471 -122.3488 -47.1001 -166.3477 76.4506 -173.0073 5.1578 -13.9187 164.2463 12.1136 -165.1355 -141.4711 41.2797 126.3513 -134.363 -4.2947 -56.4495 42.8362 172.9045 -2.5558 174.7834 -179.7764 -2.4372 -98.312 28.4574 149.1556 139.9874 -93.2432 27.4549 19.1046 145.8739 -93.4279 9.3512 -107.9355 137.909 121.8374 4.5507 -109.6049 -123.0651 119.6482 5.4927 53.058 -125.0604 173.3038 -4.8146 -74.0345 107.8471 179.2606 1.6845 -3.8229 178.6011 50.9923 -128.6672 -125.9763 54.3643 -154.8121 22.8645 -37.1562 140.5204 81.0999 -101.2235 -12.2801 -137.5054 99.7143 170.2201 44.9947 -77.7856 -60.7918 121.2058 59.6375 -118.3649 -179.2597 2.7379 -175.9429 61.9189 -53.0374 1.9814 -120.1569 124.8869 177.3423 -2.3111 -0.5662 179.7804 -1.6874 178.4313 121.7493 -58.132 -124.8227 55.296 -1.2091 -124.6762 122.0663 178.4536 54.9865 -58.2711 1.5192 -178.5406 124.2854 -55.7744 -121.0236 58.9167 -0.0428 -179.9813 179.8339</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="116">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d,p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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="990">0.000000 4.503151 0.000000 4.056492 5.446220 0.000000 4.944704 4.725021 8.321184 0.000000 5.397690 3.389798 3.919923 7.230284 0.000000 5.373670 3.905045 3.016994 8.164756 2.267389 0.000000 2.719312 2.382806 3.630932 4.937634 2.860515 3.476195 0.000000 3.157543 3.224180 6.399607 2.290298 5.837529 6.279667 3.246793 0.000000 6.213971 6.445130 9.948991 2.579864 9.361895 9.879088 6.877811 3.660852 0.000000 1.836134 3.311552 4.303105 4.087160 4.187268 4.852528 1.458847 2.590571 6.003790 0.000000 2.915141 2.563684 5.562551 2.843392 4.602599 5.392876 2.099925 1.439106 4.864222 1.561433 0.000000 3.433620 1.212045 4.848237 4.170628 3.342559 4.011381 1.378497 2.545653 6.064043 2.103187 1.557579 0.000000 3.213334 3.203288 2.354645 6.331764 2.351864 2.395584 1.408648 4.519462 8.174471 2.566537 3.491211 2.564402 0.000000 1.847072 5.100846 2.435695 6.548935 4.797904 4.559487 2.907414 4.763484 8.030688 2.679919 4.129983 4.113327 2.561589 0.000000 2.850192 4.406058 1.380641 6.945808 3.481122 3.092288 2.360982 5.069988 8.624603 2.924937 4.205355 3.636417 1.350219 1.517027 0.000000 4.236576 4.228459 7.701512 1.231245 6.961834 7.567757 4.475546 1.347030 2.421174 3.682840 2.445526 3.688777 5.804656 5.937585 6.353592 0.000000 5.066493 5.224237 8.652130 2.411950 8.204222 8.516758 5.684968 2.447988 1.514617 4.944844 3.817362 4.863832 6.911333 6.859481 7.364623 1.552285 0.000000 4.679009 5.800653 8.368078 3.615466 8.598514 8.584394 5.915538 2.950891 2.525580 5.111591 4.357809 5.338567 6.964010 6.481263 7.170028 2.592577 1.508192 0.000000 4.734903 3.290043 2.945994 7.267527 1.256586 1.251514 2.506485 5.551905 9.181371 3.900127 4.481416 3.174181 1.549804 4.019370 2.591410 6.799439 7.905810 8.095858 0.000000 4.356415 6.589713 8.301601 4.008635 8.988383 9.027199 6.160274 3.504199 3.144236 5.088377 4.701652 5.884157 7.150446 6.150608 7.119762 3.203575 2.595030 1.515535 8.465470 0.000000 5.161059 5.983766 8.483019 4.717883 8.867003 8.537461 6.320807 3.664007 3.551082 5.755274 5.045079 5.708786 7.210434 6.828968 7.402976 3.594245 2.456762 1.341004 8.237189 2.508262 0.000000 5.435583 6.922050 8.550364 6.036159 9.534067 8.908907 6.986695 4.761444 4.871534 6.432929 6.029423 6.595394 7.662644 6.937520 7.624954 4.896079 3.878088 2.509691 8.746869 2.999200 1.499910 0.000000 4.598879 7.397985 8.308003 5.456457 9.594483 9.321889 6.780604 4.573996 4.546767 5.779671 5.685649 6.689692 7.544716 6.201564 7.285690 4.561572 3.911325 2.518937 8.905400 1.506751 2.838886 2.498893 0.000000 5.085407 7.533761 8.419967 6.233767 9.827202 9.272257 7.129473 5.056469 5.182703 6.349200 6.219954 6.980367 7.766253 6.561090 7.510380 5.189605 4.361181 2.854296 9.026716 2.507477 2.506850 1.503752 1.333747 0.000000 4.787384 6.613677 1.432342 9.126646 4.664209 4.152081 4.586348 7.380845 10.855659 5.040466 6.454594 5.910658 3.414426 2.965183 2.381435 8.620055 9.648642 9.356593 3.956154 9.109182 9.583706 9.617103 9.085150 9.315269 0.000000 2.996938 3.338544 6.171767 3.168412 6.014740 6.080011 3.408735 1.013229 3.964185 2.927683 2.124223 2.789955 4.484758 4.606243 4.923905 2.032648 2.535591 2.591946 5.529736 3.283267 2.990613 3.952932 4.103317 4.360680 7.253919 0.000000 6.262136 7.138181 10.168738 3.094308 9.895471 10.383815 7.282772 4.126320 1.023088 6.256417 5.312207 6.625573 8.545741 8.097419 8.854796 2.965142 2.124999 2.599672 9.669919 2.728580 3.732755 4.844259 4.084029 4.881694 10.994314 4.390606 0.000000 7.098892 6.991892 10.756474 3.410447 10.063092 10.519613 7.668380 4.441481 1.021769 6.894412 5.678340 6.754726 8.952077 8.913462 9.450951 3.248617 2.123734 3.034022 9.881084 3.842984 3.769947 5.085426 5.111414 5.576084 11.721771 4.647438 1.652721 0.000000 6.299594 6.252688 9.943683 1.936252 9.050611 9.799966 6.689561 3.625885 1.037764 5.812446 4.602043 5.853298 8.049340 8.056469 8.585089 2.280326 2.060406 3.310595 9.005213 3.807265 4.401476 5.759865 5.287302 6.024536 10.796505 4.172037 1.663997 1.692726 0.000000 2.430005 4.101231 4.565168 4.369022 4.390803 5.385988 2.141765 3.375903 6.472005 1.092467 2.260231 2.910624 3.041926 2.919612 3.265351 4.238137 5.602571 5.838665 4.312102 5.627356 6.621947 7.303944 6.357628 7.076620 5.011403 3.875310 6.644506 7.414552 6.159253 0.000000 3.761939 3.075697 6.324211 2.395688 4.914903 6.079478 2.803268 2.058501 4.798835 2.223798 1.090475 2.238482 4.199379 4.903560 4.973577 2.509753 4.041639 4.850815 5.054254 5.151002 5.698023 6.803326 6.301161 6.965347 7.089818 2.972333 5.268339 5.621439 4.312876 2.458432 0.000000 2.380484 5.842538 2.547719 7.304518 5.598787 4.962208 3.827708 5.412653 8.527271 3.639925 4.989268 4.944100 3.332242 1.094327 2.132697 6.580004 7.315990 6.726619 4.670143 6.332611 6.926606 6.797805 6.119744 6.338169 3.036836 5.082778 8.535072 9.377371 8.668542 3.962754 5.840803 0.000000 2.419979 5.789908 2.906555 6.812518 5.155039 5.245476 3.451116 5.305213 8.423783 3.006745 4.556960 4.720107 3.177099 1.095020 2.178402 6.364143 7.386104 7.066033 4.571523 6.566612 7.563311 7.704422 6.664342 7.186160 2.919248 5.309066 8.416661 9.360453 8.367012 2.834679 5.144781 1.763728 0.000000 5.650947 5.001008 8.928199 2.958662 8.209123 8.441007 5.904845 2.825906 2.098250 5.413931 4.141427 4.899278 7.096914 7.360966 7.680984 2.140886 1.092669 2.143026 7.919454 3.511292 2.536229 4.035551 4.661331 4.849640 10.027350 2.785397 2.926696 2.256120 2.579405 6.169149 4.395899 7.811460 7.985380 0.000000 5.250813 7.402292 9.265637 4.141779 9.828620 10.013240 7.007450 4.218719 2.879417 5.850714 5.389967 6.692325 8.068092 7.041304 8.055851 3.605340 2.901242 2.169511 9.387361 1.102935 3.231092 3.758345 2.132172 3.210033 10.006162 4.177541 2.148617 3.531293 3.542078 6.260255 5.656546 7.262643 7.349128 3.871995 0.000000 3.525122 6.098017 7.562221 3.551812 8.233184 8.424638 5.382352 2.986764 3.441068 4.185486 3.961631 5.247903 6.393068 5.323237 6.338294 2.851329 2.824396 2.156986 7.765404 1.100457 3.244782 3.793812 2.144041 3.236530 8.285356 2.955401 3.092319 4.318021 3.833097 4.618723 4.376267 5.616437 5.639694 3.821868 1.740309 0.000000 5.744362 5.734271 8.784242 4.894758 8.817846 8.463001 6.476853 3.867009 3.751957 6.113374 5.218643 5.681102 7.370035 7.345270 7.721858 3.792094 2.634322 2.101635 8.225417 3.493267 1.088175 2.211908 3.926527 3.491858 9.974776 3.200828 4.176362 3.770113 4.549977 7.040960 5.847667 7.491353 8.144564 2.237546 4.139610 4.146517 0.000000 5.281845 6.599701 7.956838 6.503269 9.077581 8.229233 6.690861 4.901348 5.656295 6.334773 6.035982 6.354462 7.203293 6.590620 7.144791 5.298836 4.474598 3.233136 8.200443 3.792689 2.132304 1.100631 3.236009 2.151730 9.088338 3.966226 5.739650 5.894390 6.473276 7.281399 6.923028 6.367293 7.458043 4.499267 4.683894 4.393748 2.525925 0.000000 6.536617 7.802071 9.582489 6.792172 10.524585 9.845982 8.030631 5.701986 5.288033 7.505210 7.019749 7.565782 8.706547 8.023775 8.689845 5.697111 4.488110 3.218422 9.736479 3.760350 2.131053 1.101158 3.218498 2.151189 10.667301 4.922922 5.242753 5.306025 6.254333 8.377918 7.751310 7.848256 8.795922 4.517485 4.307397 4.686003 2.543304 1.737210 0.000000 4.806171 8.118606 8.481773 6.042749 10.050798 9.811398 7.225424 5.270867 5.269872 6.118169 6.234288 7.302910 7.922625 6.274266 7.511975 5.271653 4.786084 3.500432 9.360379 2.211134 3.925378 3.485196 1.087087 2.101589 9.108786 4.892100 4.664686 5.893041 5.930091 6.553830 6.804377 6.127075 6.594912 5.627203 2.534141 2.532989 5.013199 4.140465 4.126060 0.000000 5.624658 8.342580 8.678205 7.281772 10.450592 9.724954 7.810788 6.018463 6.246858 7.068452 7.100386 7.781193 8.301265 6.904422 7.902050 6.238463 5.447649 3.941083 9.568380 3.490282 3.492148 2.217659 2.098801 1.087256 9.519436 5.281130 5.895584 6.615786 7.094062 7.776608 7.893026 6.515475 7.522260 5.910695 4.108277 4.133280 4.392351 2.557022 2.574159 2.420911 0.000000 5.769332 7.346444 2.029252 10.144591 5.185987 4.390583 5.485821 8.333734 11.839926 6.061583 7.426512 6.758712 4.205733 3.953250 3.270979 9.602226 10.590585 10.260751 4.454688 10.050827 10.397813 10.355450 9.949072 10.087170 1.091429 8.148387 11.995611 12.683090 11.805911 6.077370 8.085505 3.850998 3.972701 10.919933 10.976408 9.268643 10.752871 9.748864 11.376730 9.975539 10.222186 0.000000 4.561619 7.137934 2.107658 9.135985 5.529423 5.064930 4.963439 7.435942 10.744521 5.116697 6.618172 6.310677 3.981490 2.731761 2.748859 8.619615 9.589685 9.181400 4.809045 8.767813 9.452563 9.388210 8.638582 8.923855 1.096334 7.293241 10.781721 11.639409 10.726862 5.024201 7.261436 2.599300 2.478855 10.067082 9.627357 7.936419 9.953712 8.918986 10.437859 8.544447 9.058810 1.777985 0.000000 5.036856 6.539958 2.093287 8.976455 4.248108 4.265770 4.474595 7.420402 10.901787 4.936090 6.337131 5.812799 3.400453 3.317982 2.653691 8.608244 9.768352 9.627962 3.825401 9.384281 9.971845 10.148274 9.515143 9.858033 1.096660 7.439654 11.064222 11.791677 10.738266 4.718274 6.824209 3.693185 3.042751 10.161824 10.224500 8.486943 10.344182 9.689164 11.221968 9.541040 10.151608 1.785371 1.786941 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3435234 0.1154163 0.0997851</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">-1559.67389409</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=11111111111111111111111111111111111111111111</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   135 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">132 vectors produced by pass  0 Test12= 3.63D-14 1.00D-09 XBig12= 2.37D+02 5.21D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   132 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">132 vectors produced by pass  1 Test12= 3.63D-14 1.00D-09 XBig12= 5.28D+01 9.11D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">132 vectors produced by pass  2 Test12= 3.63D-14 1.00D-09 XBig12= 5.51D-01 1.37D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">132 vectors produced by pass  3 Test12= 3.63D-14 1.00D-09 XBig12= 2.83D-03 8.26D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">132 vectors produced by pass  4 Test12= 3.63D-14 1.00D-09 XBig12= 6.56D-06 2.03D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">103 vectors produced by pass  5 Test12= 3.63D-14 1.00D-09 XBig12= 8.77D-09 8.95D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">27 vectors produced by pass  6 Test12= 3.63D-14 1.00D-09 XBig12= 9.29D-12 2.44D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  7 Test12= 3.63D-14 1.00D-09 XBig12= 9.94D-15 8.44D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 7.11D-15</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   793 with   135 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      281.84 Bohr**3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT16256.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2025-11-21T23:43:01.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="91">-19.05891 -14.47184 -14.40194 -14.38501 -10.33338 -10.30474 -10.28855 -10.26812 -10.26017 -10.25268 -10.24203 -10.23082 -10.22779 -10.22405 -10.21530 -10.21435 -10.21117 -10.20216 -10.19375 -10.19204 -7.94846 -5.91325 -5.91047 -5.90295 -1.08466 -1.05823 -1.04713 -1.01605 -0.99732 -0.98716 -0.95976 -0.90698 -0.86309 -0.82013 -0.80736 -0.79404 -0.76164 -0.74134 -0.72142 -0.69451 -0.68371 -0.65269 -0.63838 -0.62051 -0.61486 -0.60789 -0.59592 -0.57396 -0.55541 -0.53387 -0.52288 -0.50964 -0.50392 -0.49646 -0.49416 -0.48567 -0.47857 -0.47127 -0.46409 -0.45718 -0.45034 -0.44602 -0.43848 -0.43320 -0.43036 -0.42259 -0.42192 -0.41350 -0.41004 -0.40223 -0.39549 -0.39263 -0.37848 -0.37028 -0.36726 -0.36473 -0.35626 -0.33534 -0.33298 -0.31506 -0.30778 -0.30349 -0.28162 -0.27699 -0.26682 -0.24710 -0.24146 -0.22184 -0.21814 -0.21095 -0.19625</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="378">-0.02186 -0.01971 -0.01534 0.01653 0.01984 0.03534 0.04072 0.05227 0.07323 0.08824 0.09261 0.10549 0.10686 0.11074 0.11731 0.11894 0.12479 0.13066 0.13160 0.14545 0.14837 0.15061 0.15855 0.15946 0.16560 0.16981 0.17213 0.18231 0.18565 0.18888 0.19676 0.20380 0.21461 0.21747 0.22546 0.23353 0.24487 0.25956 0.26771 0.27249 0.29030 0.29808 0.31090 0.31444 0.32711 0.34714 0.36438 0.37269 0.37964 0.39451 0.40157 0.42249 0.43795 0.44187 0.45934 0.47809 0.48248 0.49301 0.49670 0.50457 0.51111 0.52025 0.52554 0.53286 0.53571 0.53973 0.54448 0.55289 0.55586 0.56147 0.56262 0.56945 0.59465 0.59640 0.59928 0.61066 0.61378 0.61689 0.61827 0.62330 0.62612 0.63851 0.64450 0.65483 0.65760 0.66643 0.68787 0.69162 0.69408 0.70226 0.70750 0.71586 0.72744 0.73230 0.74255 0.74338 0.75308 0.76400 0.77631 0.78108 0.78377 0.80053 0.80410 0.80716 0.81758 0.81867 0.82384 0.83052 0.83441 0.83551 0.84319 0.85091 0.85227 0.85778 0.86345 0.86733 0.87645 0.88763 0.88823 0.89516 0.90295 0.90429 0.91076 0.91382 0.92162 0.92606 0.93691 0.93974 0.94071 0.94375 0.95264 0.96219 0.96987 0.98057 0.99193 1.00694 1.01666 1.02570 1.03545 1.04382 1.05548 1.07224 1.07727 1.08918 1.09118 1.09398 1.10362 1.11721 1.12380 1.13784 1.15527 1.16190 1.16787 1.17692 1.18063 1.18981 1.21159 1.23100 1.23646 1.24651 1.25995 1.29044 1.30805 1.31882 1.35023 1.36480 1.37141 1.37792 1.38719 1.39279 1.39885 1.42356 1.44088 1.45397 1.46305 1.46956 1.48984 1.51485 1.52132 1.53003 1.54641 1.57383 1.59179 1.61128 1.62110 1.62879 1.64325 1.65971 1.67562 1.68390 1.69661 1.70105 1.71103 1.73186 1.73383 1.74386 1.74708 1.75643 1.76071 1.77481 1.77974 1.79160 1.79798 1.80352 1.80829 1.81134 1.82282 1.82685 1.83035 1.85028 1.85597 1.86125 1.86548 1.87877 1.88342 1.89442 1.90568 1.91111 1.91748 1.92242 1.93528 1.94211 1.94926 1.95724 1.96608 1.97487 1.97877 1.98418 2.00734 2.02102 2.02288 2.02441 2.03148 2.03914 2.05286 2.07268 2.07831 2.08605 2.08842 2.09661 2.09830 2.10417 2.11790 2.12723 2.13151 2.13215 2.15604 2.16336 2.16939 2.17476 2.19023 2.20256 2.20959 2.23670 2.24261 2.24801 2.25383 2.27359 2.28047 2.28265 2.29569 2.31258 2.32695 2.35699 2.36510 2.36731 2.38751 2.40206 2.41223 2.41978 2.42858 2.43575 2.45150 2.46109 2.46810 2.48236 2.48297 2.48942 2.49746 2.51477 2.51696 2.52414 2.54341 2.54534 2.56405 2.57477 2.58089 2.58461 2.58808 2.60153 2.62450 2.63089 2.63408 2.65288 2.65538 2.65988 2.66256 2.66871 2.67933 2.69673 2.70285 2.70975 2.73469 2.73807 2.75635 2.75991 2.78258 2.79431 2.80376 2.81129 2.82403 2.84019 2.84185 2.85657 2.85780 2.87361 2.88442 2.88983 2.90736 2.92924 2.94348 2.95379 2.96209 2.98157 2.98713 3.04489 3.05356 3.06911 3.07381 3.11802 3.13689 3.16140 3.18942 3.20567 3.23668 3.26718 3.28247 3.28655 3.30710 3.30792 3.31016 3.31395 3.35306 3.41076 3.41575 3.42035 3.43756 3.44662 3.44800 3.45914 3.46346 3.50429 3.63646 3.88301 3.93343 4.02881 4.05578 4.14036 4.14906 4.15783 4.17408 4.18008 4.21161 4.23053 4.32033 4.33843 4.38223 4.41398 4.43333 4.45567 4.50266 4.53728 4.54692 4.60833 4.65762 4.70009 4.81024 4.94787</array>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="44">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="44">S O O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="44">0.078695 -0.513505 -0.510121 -0.548135 -0.644412 -0.638454 -0.479813 -0.498971 -0.515950 -0.066477 -0.069860 0.582962 0.183061 -0.412872 0.263168 0.649046 -0.157732 0.115398 0.468409 -0.270246 -0.113606 -0.250150 -0.079432 -0.078043 -0.088596 0.309266 0.372070 0.383290 0.368729 0.172730 0.181749 0.167758 0.171808 0.216379 0.131818 0.143867 0.124565 0.142209 0.142487 0.103604 0.102498 0.129239 0.116255 0.115315</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">S O O O O O N N N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">0.078695 -0.513505 -0.510121 -0.548135 -0.644412 -0.638454 -0.479813 -0.189706 0.608139 0.106253 0.111889 0.582962 0.183061 -0.073306 0.263168 0.649046 0.058648 0.115398 0.468409 0.005439 0.010959 0.034546 0.024172 0.024455 0.272213</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">271.410 23.660 310.872 -3.929 2.812 263.226</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">282.071 21.661 365.128 -6.288 -10.332 330.723</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq" dataType="xsd:double" dictRef="g:1716.lowfreq" size="9">-4.9075 -0.0017 -0.0006 0.0008 6.5267 9.2950 13.0642 19.2053 31.3622</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="126">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="cc:irrep" size="126">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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