<?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-SANTANA</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">39</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">39</scalar>
               </parameter>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 7F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#N</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">B3LYP/6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCF(Conver=8)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=(PCM,Solvent=Water)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Opt(Tight)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NoSymm</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Int=UltraFine</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq=NoRaman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCF=XQC</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Test</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol" formalCharge="-1" id="zmat" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="S" id="a1" x3="4.4050" y3="1.5520" z3="0.1810"/>
                  <atom elementType="S" id="a2" x3="4.0880" y3="-2.5710" z3="1.1410"/>
                  <atom elementType="O" id="a3" x3="4.7600" y3="2.5980" z3="1.1340"/>
                  <atom elementType="O" id="a4" x3="4.8390" y3="1.6870" z3="-1.2040"/>
                  <atom elementType="O" id="a5" x3="-1.9560" y3="0.0240" z3="-1.8330"/>
                  <atom elementType="O" id="a6" x3="-4.1090" y3="-2.4650" z3="1.6610"/>
                  <atom elementType="O" id="a7" x3="-2.6000" y3="-2.2520" z3="-0.0260"/>
                  <atom elementType="N" id="a8" x3="-1.4930" y3="0.9450" z3="0.2760"/>
                  <atom elementType="N" id="a9" x3="4.9540" y3="0.0450" z3="0.8120"/>
                  <atom elementType="N" id="a10" x3="4.2400" y3="-1.2760" z3="-1.0910"/>
                  <atom elementType="C" id="a11" x3="2.6690" y3="1.3730" z3="0.2090"/>
                  <atom elementType="C" id="a12" x3="-0.0850" y3="1.0900" z3="0.2530"/>
                  <atom elementType="C" id="a13" x3="2.0040" y3="0.8450" z3="-0.8980"/>
                  <atom elementType="C" id="a14" x3="1.9460" y3="1.7590" z3="1.3370"/>
                  <atom elementType="C" id="a15" x3="0.6170" y3="0.7020" z3="-0.8760"/>
                  <atom elementType="C" id="a16" x3="0.5580" y3="1.6170" z3="1.3600"/>
                  <atom elementType="C" id="a17" x3="-3.7570" y3="0.4390" z3="-0.4190"/>
                  <atom elementType="C" id="a18" x3="-2.3320" y3="0.4390" z3="-0.7260"/>
                  <atom elementType="C" id="a19" x3="-4.3640" y3="-0.6520" z3="0.2010"/>
                  <atom elementType="C" id="a20" x3="-4.5150" y3="1.5600" z3="-0.7580"/>
                  <atom elementType="C" id="a21" x3="4.4540" y3="-1.1620" z3="0.2120"/>
                  <atom elementType="C" id="a22" x3="-5.7300" y3="-0.6230" z3="0.4830"/>
                  <atom elementType="C" id="a23" x3="-5.8800" y3="1.5890" z3="-0.4760"/>
                  <atom elementType="C" id="a24" x3="-6.4880" y3="0.4980" z3="0.1450"/>
                  <atom elementType="C" id="a25" x3="-3.6000" y3="-1.8380" z3="0.5660"/>
                  <atom elementType="C" id="a26" x3="3.6130" y3="-3.3840" z3="-0.2920"/>
                  <atom elementType="C" id="a27" x3="3.7620" y3="-2.5400" z3="-1.3730"/>
                  <atom elementType="H" id="a28" x3="2.5400" y3="0.5590" z3="-1.7980"/>
                  <atom elementType="H" id="a29" x3="2.4430" y3="2.1660" z3="2.2140"/>
                  <atom elementType="H" id="a30" x3="0.1760" y3="0.2900" z3="-1.7710"/>
                  <atom elementType="H" id="a31" x3="0.0050" y3="1.9180" z3="2.2450"/>
                  <atom elementType="H" id="a32" x3="-1.9430" y3="1.2540" z3="1.1350"/>
                  <atom elementType="H" id="a33" x3="5.1320" y3="-0.0100" z3="1.8230"/>
                  <atom elementType="H" id="a34" x3="-4.0530" y3="2.4170" z3="-1.2410"/>
                  <atom elementType="H" id="a35" x3="-6.2360" y3="-1.4620" z3="0.9530"/>
                  <atom elementType="H" id="a36" x3="-6.4710" y3="2.4620" z3="-0.7400"/>
                  <atom elementType="H" id="a37" x3="-7.5520" y3="0.5200" z3="0.3610"/>
                  <atom elementType="H" id="a38" x3="3.2590" y3="-4.4040" z3="-0.2770"/>
                  <atom elementType="H" id="a39" x3="3.5330" y3="-2.8000" z3="-2.3980"/>
               </atomArray>
               <bondArray/>
               <formula concise="C17H12N3O5S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">390.3289999999997</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">-1</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
            <formula convention="iupac:inchi" inline="InChI=1/17C.3N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;8;9;10;3;4;5;6;7;1;2;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.405,1.552,.181;4.088,-2.571,1.141;4.76,2.598,1.134;4.839,1.687,-1.204;-1.956,.024,-1.833;-4.109,-2.465,1.661;-2.6,-2.252,-.026;-1.493,.945,.276;4.954,.045,.812;4.24,-1.276,-1.091;2.669,1.373,.209;-.085,1.09,.253;2.004,.845,-.898;1.946,1.759,1.337;.617,.702,-.876;.558,1.617,1.36;-3.757,.439,-.419;-2.332,.439,-.726;-4.364,-.652,.201;-4.515,1.56,-.758;4.454,-1.162,.212;-5.73,-.623,.483;-5.88,1.589,-.476;-6.488,.498,.145;-3.6,-1.838,.566;3.613,-3.384,-.292;3.762,-2.54,-1.373;2.54,.559,-1.798;2.443,2.166,2.214;.176,.29,-1.771;.005,1.918,2.245;-1.943,1.254,1.135;5.132,-.01,1.823;-4.053,2.417,-1.241;-6.236,-1.462,.953;-6.471,2.462,-.74;-7.552,.52,.361;3.259,-4.404,-.277;3.533,-2.8,-2.398;</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/phthalylsulfathiazole_-1/geom/Gau-1127127.inp" -scrdir="/home/sgervasoni/phthalylsulfathiazole_-1/geom/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=48</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=54Gb</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Chk=mol</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight)</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=10,18=20,19=15,26=6,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,6=8,8=3,13=1,38=5,53=1/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=10,18=20,19=15,26=6/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,6=8,8=3,13=1,38=5,53=1/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=10,18=20,19=15,26=6/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">NEW-compound opt 6-31G**</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 1 1 2 2 5 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 17 19 19 20 20 22 22 23 23 24 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">3 4 9 11 21 26 18 25 25 12 18 32 21 33 21 27 13 14 15 16 15 28 16 29 30 31 18 19 20 22 25 23 34 24 35 24 36 37 27 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.4589 1.4577 1.7235 1.7454 1.7269 1.7147 1.2406 1.3606 1.2336 1.4156 1.4014 1.0178 1.4377 1.028 1.3254 1.3805 1.3952 1.3943 1.3849 1.3844 1.3945 1.0859 1.3954 1.0871 1.0795 1.0861 1.4577 1.394 1.395 1.3951 1.4572 1.3941 1.0868 1.3948 1.0867 1.3948 1.0868 1.0859 1.3795 1.0798 1.082</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">3 3 3 4 4 9 21 12 12 18 1 1 21 21 1 1 13 8 8 15 11 11 15 11 11 16 12 12 13 12 12 14 18 18 19 5 5 8 17 17 22 17 17 23 2 2 9 19 19 24 20 20 24 22 22 23 6 6 7 2 2 27 10 10 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 1 1 1 1 1 2 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">4 9 11 9 11 11 26 18 32 32 21 33 33 27 13 14 14 15 16 16 15 28 28 16 29 29 13 30 30 14 31 31 19 20 20 8 17 17 22 25 25 23 34 34 9 10 10 24 35 35 24 36 36 23 37 37 7 19 19 27 38 38 26 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">118.8043 108.0737 107.7625 109.5114 108.7154 102.7835 89.7699 128.376 114.9845 116.6393 118.0671 117.5146 115.1974 109.6027 120.0104 120.0212 119.9683 119.2555 119.2058 121.5386 120.0243 121.4695 118.491 120.0619 121.2806 118.6557 119.228 125.1522 115.6192 119.1788 121.3703 119.4506 121.289 118.6847 120.0262 125.2634 118.961 115.7644 120.0 121.3385 118.6614 119.9712 120.7077 119.3211 122.2895 115.1172 122.5933 119.9891 121.8235 118.1826 120.0377 120.0011 119.9612 119.9757 120.0369 119.9868 122.3306 112.3647 125.3045 109.565 121.8098 128.6252 115.9452 119.1327 124.9221</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="92">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">3 3 4 4 11 11 3 3 4 4 9 9 26 26 21 21 18 18 32 32 12 12 32 32 1 1 33 33 27 27 21 21 1 1 14 14 1 1 13 13 8 8 16 16 8 8 15 15 11 11 28 28 11 11 29 29 19 19 20 20 18 18 20 20 18 18 19 19 17 17 25 25 17 17 22 22 17 17 34 34 19 19 35 35 20 20 36 36 2 2 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">9 9 9 9 9 9 11 11 11 11 11 11 21 21 26 26 12 12 12 12 18 18 18 18 21 21 21 21 21 21 27 27 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 25 25 25 25 23 23 23 23 24 24 24 24 24 24 24 24 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">21 33 21 33 21 33 13 14 13 14 13 14 9 10 27 38 15 16 15 16 5 17 5 17 2 10 2 10 2 9 26 39 15 28 15 28 16 29 16 29 13 30 13 30 14 31 14 31 12 30 12 30 12 31 12 31 5 8 5 8 22 25 22 25 23 34 23 34 24 35 24 35 6 7 6 7 24 36 24 36 23 37 23 37 22 37 22 37 10 39 10 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">165.8037 20.5427 -63.4023 151.3366 52.0312 -93.2298 155.9498 -23.9765 25.9557 -153.9706 -90.0505 90.0232 179.976 -0.0117 0.0017 -179.9444 0.0597 -179.9621 -179.7394 0.2388 -0.0548 -178.8143 179.7415 0.9819 -142.4608 37.526 3.5848 -176.4284 0.0179 -179.9698 -0.0168 179.9244 -179.9927 -1.4299 -0.0664 178.4964 179.9623 -0.531 0.0359 179.5427 -179.9953 0.2997 0.027 -179.6779 179.9652 0.1841 -0.0572 -179.8382 0.0352 179.7677 -178.57 1.1624 0.0251 179.8105 -179.4944 0.2909 91.1928 -89.9647 -88.823 90.0194 179.9696 -0.0921 -0.0143 179.924 -179.9609 -0.0297 0.0234 179.9546 -0.0282 179.1522 -179.9681 -0.7877 149.9399 -29.8864 -30.121 150.0527 0.0099 -179.992 -179.9223 0.0759 0.0615 179.7862 -179.1485 0.5762 -0.0523 -179.7772 179.9495 0.2247 0.0083 -179.9291 179.9496 0.0123</array>
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                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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 26 out of a maximum of 208</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="111">0.00218 0.00321 0.00466 0.00656 0.01090 0.01191 0.01377 0.01533 0.01700 0.01749 0.01902 0.01946 0.01961 0.02063 0.02120 0.02144 0.02152 0.02155 0.02158 0.02160 0.02162 0.02168 0.02170 0.02194 0.02222 0.02226 0.02246 0.02289 0.02489 0.03358 0.04020 0.04468 0.04778 0.10381 0.10721 0.12257 0.14427 0.15496 0.15612 0.15862 0.15981 0.15987 0.15990 0.15995 0.16000 0.16005 0.16010 0.16130 0.16382 0.19376 0.21559 0.21837 0.22106 0.22187 0.22707 0.22832 0.23136 0.23328 0.23683 0.24179 0.24568 0.24855 0.24996 0.25175 0.25478 0.25700 0.26225 0.29528 0.30494 0.31435 0.32513 0.33496 0.33903 0.35062 0.35164 0.35182 0.35187 0.35258 0.35283 0.35289 0.35525 0.35759 0.36020 0.37422 0.37592 0.38820 0.40032 0.42191 0.42611 0.42885 0.43249 0.44534 0.44825 0.45393 0.46089 0.46397 0.46480 0.46575 0.46727 0.46847 0.47616 0.47852 0.48274 0.52452 0.55037 0.58451 0.69073 0.86639 0.90299 0.92115 0.92560</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-1.44380006e-11</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="198">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="198">2.77406 2.76451 3.23698 3.35233 3.33876 3.30020 2.32003 2.37523 2.38638 2.63176 2.61753 1.91037 2.62595 1.91761 2.45697 2.61394 2.64156 2.64671 2.66292 2.66655 2.62721 2.04606 2.61783 2.04827 2.04008 2.05201 2.85447 2.65754 2.65011 2.64627 2.90470 2.63518 2.05305 2.63414 2.05006 2.64075 2.05225 2.05321 2.56801 2.04080 2.04711 2.10261 1.77870 1.90371 1.87970 1.90540 1.87945 1.53743 2.25170 2.01227 1.99914 2.17243 1.93900 2.05360 1.92555 2.09819 2.07744 2.10756 2.15461 2.04764 2.08080 2.09418 2.09321 2.09579 2.08148 2.10210 2.09953 2.09373 2.08247 2.10698 2.10861 2.08851 2.08605 2.15456 2.03064 2.09785 2.15492 2.12787 1.98690 2.06709 2.12469 2.09039 2.10337 2.08538 2.09441 2.09217 2.01061 2.18014 2.11969 2.04622 2.11722 2.08817 2.09287 2.10215 2.08994 2.09739 2.09583 2.22869 2.03738 2.01703 1.91686 2.10896 2.25737 2.03432 2.07496 2.17391 3.00543 0.38254 -1.04921 2.61107 1.00359 -1.61931 2.75230 -0.39112 0.42238 -2.72105 -1.61371 1.52605 -3.11591 0.00185 -0.00357 3.13432 0.15061 -3.00882 3.06425 -0.09518 -0.17125 -3.13977 -3.08630 0.22836 -2.86391 0.30399 -0.27175 2.89614 0.00043 3.11682 -0.00347 3.14034 -3.14050 0.00223 0.00296 -3.13750 3.14131 0.01345 -0.00213 -3.12999 3.12802 -0.01383 0.00459 -3.13726 -3.12835 0.00802 -0.00381 3.13255 -0.00419 3.13767 3.13626 -0.00506 0.00258 -3.13379 3.13045 -0.00592 1.98847 -1.32319 -1.13545 1.83608 3.13518 -0.05479 -0.02475 3.06847 -3.13798 -0.00359 0.02068 -3.12812 0.01334 -3.13874 -3.08086 0.05025 3.00968 -0.14523 -0.18092 2.94735 -0.00449 3.13685 -3.13884 0.00250 0.00252 3.13621 -3.12816 0.00553 -0.00706 -3.14076 3.13478 0.00108 0.00482 -3.13913 -3.13266 0.00657</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="198">2.77406 2.76451 3.23698 3.35233 3.33876 3.30020 2.32003 2.37523 2.38638 2.63176 2.61753 1.91037 2.62595 1.91761 2.45697 2.61394 2.64156 2.64671 2.66292 2.66655 2.62721 2.04606 2.61783 2.04827 2.04008 2.05201 2.85447 2.65754 2.65011 2.64627 2.90470 2.63518 2.05305 2.63414 2.05006 2.64075 2.05225 2.05321 2.56801 2.04080 2.04711 2.10261 1.77870 1.90371 1.87970 1.90540 1.87945 1.53743 2.25170 2.01227 1.99914 2.17243 1.93900 2.05360 1.92555 2.09819 2.07744 2.10756 2.15461 2.04764 2.08080 2.09418 2.09321 2.09579 2.08148 2.10210 2.09952 2.09373 2.08247 2.10698 2.10861 2.08851 2.08605 2.15456 2.03064 2.09785 2.15492 2.12787 1.98690 2.06709 2.12469 2.09040 2.10337 2.08538 2.09441 2.09216 2.01061 2.18014 2.11970 2.04622 2.11723 2.08817 2.09287 2.10215 2.08994 2.09739 2.09583 2.22869 2.03738 2.01703 1.91686 2.10896 2.25737 2.03432 2.07496 2.17391 3.00544 0.38254 -1.04921 2.61108 1.00359 -1.61930 2.75231 -0.39112 0.42239 -2.72104 -1.61371 1.52605 -3.11591 0.00185 -0.00357 3.13432 0.15063 -3.00880 3.06427 -0.09517 -0.17126 -3.13977 -3.08630 0.22837 -2.86391 0.30398 -0.27176 2.89613 0.00043 3.11682 -0.00347 3.14034 -3.14050 0.00223 0.00296 -3.13750 3.14131 0.01345 -0.00213 -3.12999 3.12802 -0.01383 0.00459 -3.13726 -3.12835 0.00802 -0.00381 3.13255 -0.00419 3.13767 3.13627 -0.00506 0.00258 -3.13379 3.13045 -0.00592 1.98846 -1.32320 -1.13546 1.83607 3.13518 -0.05479 -0.02474 3.06848 -3.13798 -0.00360 0.02068 -3.12812 0.01334 -3.13874 -3.08086 0.05024 3.00968 -0.14523 -0.18091 2.94736 -0.00449 3.13686 -3.13884 0.00250 0.00252 3.13621 -3.12816 0.00553 -0.00706 -3.14076 3.13478 0.00108 0.00482 -3.13913 -3.13266 0.00657</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000001 0.000000 0.000054 0.000011</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000015 0.000010 0.000060 0.000040</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.383676e-11</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 1 1 2 2 5 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 17 19 19 20 20 22 22 23 23 24 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">3 4 9 11 21 26 18 25 25 12 18 32 21 33 21 27 13 14 15 16 15 28 16 29 30 31 18 19 20 22 25 23 34 24 35 24 36 37 27 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.468 1.4629 1.7129 1.774 1.7668 1.7464 1.2277 1.2569 1.2628 1.3927 1.3851 1.0109 1.3896 1.0148 1.3002 1.3832 1.3979 1.4006 1.4092 1.4111 1.3903 1.0827 1.3853 1.0839 1.0796 1.0859 1.5105 1.4063 1.4024 1.4003 1.5371 1.3945 1.0864 1.3939 1.0848 1.3974 1.086 1.0865 1.3589 1.0799 1.0833</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">3 3 3 4 4 9 21 12 12 18 1 1 21 21 1 1 13 8 8 15 11 11 15 11 11 16 12 12 13 12 12 14 18 18 19 5 5 8 17 17 22 17 17 23 2 2 9 19 19 24 20 20 24 22 22 23 6 6 7 2 2 27 10 10 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 1 1 1 1 1 2 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">4 9 11 9 11 11 26 18 32 32 21 33 33 27 13 14 14 15 16 16 15 28 28 16 29 29 13 30 30 14 31 31 19 20 20 8 17 17 22 25 25 23 34 34 9 10 10 24 35 35 24 36 36 23 37 37 7 19 19 27 38 38 26 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">120.4708 101.9123 109.0748 107.6991 109.1713 107.6844 88.0884 129.0131 115.2945 114.5424 124.4709 111.0967 117.6626 110.3262 120.2172 119.0284 120.7543 123.4503 117.3209 119.2211 119.9877 119.9322 120.0801 119.2599 120.4415 120.2939 119.962 119.3169 120.7211 120.8145 119.6628 119.522 123.4472 116.3469 120.1982 123.468 121.9181 113.8411 118.4356 121.7358 119.7708 120.5142 119.4837 120.0009 119.8722 115.1993 124.9129 121.4496 117.2396 121.308 119.6435 119.9124 120.4441 119.7448 120.1716 120.082 127.6943 116.7332 115.5673 109.8277 120.8343 129.3376 116.5578 118.8863 124.5558</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="91">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">3 3 4 4 11 11 3 3 4 4 9 9 26 26 21 21 18 18 32 32 12 12 32 32 1 1 33 33 27 27 21 21 1 1 14 14 1 1 13 13 8 8 16 16 8 8 15 15 11 11 28 28 11 11 29 29 19 19 20 20 18 18 20 20 18 18 19 19 17 17 25 25 17 17 22 22 17 17 34 34 19 19 35 35 20 20 36 36 2 2 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">9 9 9 9 9 9 11 11 11 11 11 11 21 21 26 26 12 12 12 12 18 18 18 18 21 21 21 21 21 21 27 27 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 25 25 25 25 23 23 23 23 24 24 24 24 24 24 24 24 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="91">21 33 21 33 21 33 13 14 13 14 13 14 9 10 27 38 15 16 15 16 5 17 5 17 2 10 2 10 2 9 26 39 15 28 15 28 16 29 16 29 13 30 13 30 14 31 14 31 12 30 12 30 12 31 12 31 5 8 5 8 22 25 22 25 23 34 23 34 24 35 24 35 6 7 6 7 24 36 24 36 23 37 23 37 22 37 22 37 10 39 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="91">172.1986 21.9177 -60.1155 149.6035 57.5014 -92.7795 157.6954 -22.4098 24.2007 -155.9045 -92.4587 87.4361 -178.5282 0.1059 -0.2044 179.5833 8.6296 -172.3926 175.5688 -5.4534 -9.8121 -179.8956 -176.8322 13.0843 -164.0897 17.4174 -15.5703 165.9368 0.0247 178.5804 -0.1987 179.9282 -179.9374 0.1277 0.1696 -179.7653 179.9836 0.7707 -0.1222 -179.3351 179.2225 -0.7925 0.2631 -179.7518 -179.2412 0.4593 -0.2185 179.482 -0.2401 179.7751 179.6947 -0.2901 0.1477 -179.5531 179.3618 -0.339 113.9308 -75.8133 -65.0563 105.1996 179.6324 -3.1394 -1.4178 175.8104 -179.7932 -0.206 1.1847 -179.2281 0.7641 -179.8367 -176.5201 2.8791 172.4421 -8.3213 -10.366 168.8707 -0.2573 179.7285 -179.8424 0.1435 0.1445 179.6918 -179.2302 0.3171 -0.4045 -179.9523 179.6097 0.0619 0.2759 -179.8591 -179.4884</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="4.4050" y3="1.5520" z3="0.1810">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="4.0880" y3="-2.5710" z3="1.1410">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="4.7600" y3="2.5980" z3="1.1340">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.8390" y3="1.6870" z3="-1.2040">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-1.9560" y3="0.0240" z3="-1.8330">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.1090" y3="-2.4650" z3="1.6610">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-2.6000" y3="-2.2520" z3="-0.0260">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-1.4930" y3="0.9450" z3="0.2760">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.9540" y3="0.0450" z3="0.8120">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="4.2400" y3="-1.2760" z3="-1.0910">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="2.6690" y3="1.3730" z3="0.2090">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-0.0850" y3="1.0900" z3="0.2530">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="2.0040" y3="0.8450" z3="-0.8980">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="1.9460" y3="1.7590" z3="1.3370">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="0.6170" y3="0.7020" z3="-0.8760">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="0.5580" y3="1.6170" z3="1.3600">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-3.7570" y3="0.4390" z3="-0.4190">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="-2.3320" y3="0.4390" z3="-0.7260">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-4.3640" y3="-0.6520" z3="0.2010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-4.5150" y3="1.5600" z3="-0.7580">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="4.4540" y3="-1.1620" z3="0.2120">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-5.7300" y3="-0.6230" z3="0.4830">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-5.8800" y3="1.5890" z3="-0.4760">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-6.4880" y3="0.4980" z3="0.1450">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-3.6000" y3="-1.8380" z3="0.5660">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="3.6130" y3="-3.3840" z3="-0.2920">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a27" x3="3.7620" y3="-2.5400" z3="-1.3730">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="2.5400" y3="0.5590" z3="-1.7980">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="2.4430" y3="2.1660" z3="2.2140">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="0.1760" y3="0.2900" z3="-1.7710">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="0.0050" y3="1.9180" z3="2.2450">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="-1.9430" y3="1.2540" z3="1.1350">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="5.1320" y3="-0.0100" z3="1.8230">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="-4.0530" y3="2.4170" z3="-1.2410">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="-6.2360" y3="-1.4620" z3="0.9530">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="-6.4710" y3="2.4620" z3="-0.7400">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="-7.5520" y3="0.5200" z3="0.3610">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="3.2590" y3="-4.4040" z3="-0.2770">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="3.5330" y3="-2.8000" z3="-2.3980">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C17H12N3O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">390.3289999999997</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/17C.3N.5O.2S.12H">
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                           <atom elementType="C" id="a21" x3="4.718977" y3="-1.176232" z3="0.218474">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a24" x3="-6.628582" y3="0.701253" z3="0.269703">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a25" x3="-3.846921" y3="-1.861813" z3="0.594601">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a26" x3="4.258902" y3="-3.520797" z3="-0.225554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a27" x3="4.337056" y3="-2.7043" z3="-1.319644">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a28" x3="2.514904" y3="0.660023" z3="-1.899877">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a29" x3="2.294749" y3="1.987737" z3="2.194967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="0.10323" y3="0.355159" z3="-1.94726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="-0.139997" y3="1.704987" z3="2.15403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a32" x3="-2.031915" y3="1.117471" z3="1.034836">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a33" x3="5.138008" y3="0.069565" z3="1.806992">
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                           <atom elementType="H" id="a34" x3="-4.136148" y3="2.498917" z3="-1.168592">
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                           <atom elementType="H" id="a35" x3="-6.431416" y3="-1.288726" z3="1.048525">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a36" x3="-6.527083" y3="2.685461" z3="-0.575296">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a37" x3="-7.680348" y3="0.779076" z3="0.530002">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a38" x3="4.072071" y3="-4.583767" z3="-0.18552">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a39" x3="4.214414" y3="-3.033817" z3="-2.343638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C17H12N3O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">390.3289999999997</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/17C.3N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;8;9;10;3;4;5;6;7;1;2;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3309,1.5461,.2038;4.5077,-2.5911,1.2074;4.6663,2.5157,1.2475;4.8469,1.755,-1.146;-2.1644,.1254,-1.9686;-4.3283,-2.4557,1.6536;-2.8705,-2.2616,-.0646;-1.6048,.8652,.152;5.0079,.0795,.798;4.6059,-1.3758,-1.0724;2.5751,1.33,.1533;-.2004,1.006,.1078;1.941,.8727,-1.0073;1.8178,1.6311,1.2884;.5544,.7073,-1.0342;.436,1.4689,1.2651;-3.9234,.4869,-.4069;-2.4904,.438,-.8228;-4.5648,-.5946,.2359;-4.6344,1.6642,-.683;4.719,-1.1762,.2185;-5.9223,-.4665,.5621;-5.9833,1.7722,-.3508;-6.6286,.7013,.2697;-3.8469,-1.8618,.5946;4.2589,-3.5208,-.2256;4.3371,-2.7043,-1.3196;2.5149,.66,-1.8999;2.2947,1.9877,2.195;.1032,.3552,-1.9473;-.14,1.705,2.154;-2.0319,1.1175,1.0348;5.138,.0696,1.807;-4.1361,2.4989,-1.1686;-6.4314,-1.2887,1.0485;-6.5271,2.6855,-.5753;-7.6803,.7791,.53;4.0721,-4.5838,-.1855;4.2144,-3.0338,-2.3436;</scalar>
</formula>
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                  <module cmlx:templateRef="l202.distmat">
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9.075818 7.701999 9.469840 10.155315 3.204626 10.852985 11.448268 11.762264 8.659790 2.173801 1.082676 4.090196 7.035628 5.342669 7.851508 8.225808 5.264194 10.085820 11.308661 12.297030 12.817227 2.660842 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3234613 0.0733090 0.0653412</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="4.325617" y3="1.538517" z3="0.194897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="4.526821" y3="-2.585152" z3="1.208201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="4.702624" y3="2.443703" z3="1.28817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.787904" y3="1.771007" z3="-1.173515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-2.083251" y3="0.279654" z3="-1.957102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.239341" y3="-2.449861" z3="1.673096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-2.681857" y3="-2.028467" z3="0.100006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-1.594117" y3="0.860667" z3="0.191896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="5.011822" y3="0.061514" z3="0.720267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="4.514111" y3="-1.390958" z3="-1.095525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="2.559926" y3="1.327148" z3="0.164692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-0.208338" y3="0.997589" z3="0.135118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.923448" y3="0.91711" z3="-1.011439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="1.827788" y3="1.573452" z3="1.333539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="0.542826" y3="0.752583" z3="-1.031644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="0.453138" y3="1.409337" z3="1.31344">
                              <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="C" id="a27" x3="4.229223" y3="-2.722049" z3="-1.314946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a28" x3="2.503996" y3="0.736818" z3="-1.908042">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a29" x3="2.327084" y3="1.898529" z3="2.238345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="0.029638" y3="0.44216" z3="-1.930157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a31" x3="-0.119326" y3="1.607138" z3="2.213859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a32" x3="-2.023409" y3="1.05074" z3="1.086232">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a33" x3="5.138085" y3="0.08688" z3="1.723662">
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                           <atom elementType="H" id="a34" x3="-4.155526" y3="2.486086" z3="-1.224037">
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                           <atom elementType="H" id="a35" x3="-6.363476" y3="-1.299273" z3="1.070677">
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                           <atom elementType="H" id="a36" x3="-6.582595" y3="2.612153" z3="-0.732876">
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                           <atom elementType="H" id="a37" x3="-7.712172" y3="0.689443" z3="0.390611">
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                           <atom elementType="H" id="a38" x3="4.063037" y3="-4.597379" z3="-0.165589">
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                           <atom elementType="H" id="a39" x3="4.054077" y3="-3.061716" z3="-2.328938">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C17H12N3O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">390.3289999999997</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/17C.3N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;8;9;10;3;4;5;6;7;1;2;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3256,1.5385,.1949;4.5268,-2.5852,1.2082;4.7026,2.4437,1.2882;4.7879,1.771,-1.1735;-2.0833,.2797,-1.9571;-4.2393,-2.4499,1.6731;-2.6819,-2.0285,.1;-1.5941,.8607,.1919;5.0118,.0615,.7203;4.5141,-1.391,-1.0955;2.5599,1.3271,.1647;-.2083,.9976,.1351;1.9234,.9171,-1.0114;1.8278,1.5735,1.3335;.5428,.7526,-1.0316;.4531,1.4093,1.3134;-3.9135,.5138,-.3859;-2.455,.4854,-.8097;-4.529,-.5647,.2856;-4.6527,1.6579,-.7259;4.7041,-1.1741,.1715;-5.9043,-.4698,.5472;-6.0185,1.7275,-.4537;-6.6479,.6492,.1748;-3.7321,-1.7926,.7512;4.2243,-3.531,-.223;4.2292,-2.722,-1.3149;2.504,.7368,-1.908;2.3271,1.8985,2.2383;.0296,.4422,-1.9302;-.1193,1.6071,2.2139;-2.0234,1.0507,1.0862;5.1381,.0869,1.7237;-4.1555,2.4861,-1.224;-6.3635,-1.2993,1.0707;-6.5826,2.6122,-.7329;-7.7122,.6894,.3906;4.063,-4.5974,-.1656;4.0541,-3.0617,-2.3289;</scalar>
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                  <module cmlx:templateRef="l202.distmat">
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8.946635 7.566935 9.313470 10.032561 3.199686 10.684526 11.309750 11.600555 8.468951 2.164274 1.083619 4.124169 6.960361 5.350915 7.736439 8.093919 5.245217 9.969780 11.099054 12.160551 12.645622 2.653001 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3281166 0.0740686 0.0662146</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="4.322657" y3="1.529195" z3="0.249748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="4.544592" y3="-2.638333" z3="1.168102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="4.668293" y3="2.418815" z3="1.366212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.799073" y3="1.803123" z3="-1.106681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-2.149795" y3="0.31374" z3="-2.024271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.152851" y3="-2.330579" z3="1.826289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-2.537976" y3="-1.81041" z3="0.332503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-1.594405" y3="0.836238" z3="0.148082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="5.000498" y3="0.036976" z3="0.755639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="4.50725" y3="-1.372462" z3="-1.101029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="2.559839" y3="1.315425" z3="0.189302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-0.207986" y3="0.974589" z3="0.104699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.945654" y3="0.935209" z3="-1.006489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="1.807837" y3="1.523063" z3="1.35256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="0.567116" y3="0.764957" z3="-1.05425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="0.434516" y3="1.354224" z3="1.303862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-3.926709" y3="0.515715" z3="-0.410895">
                              <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="C" id="a22" x3="-5.889145" y3="-0.441086" z3="0.602144">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a23" x3="-6.048791" y3="1.689514" z3="-0.52359">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a24" x3="-6.654853" y3="0.642496" z3="0.176286">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a25" x3="-3.697053" y3="-1.731884" z3="0.826835">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a26" x3="4.216441" y3="-3.538969" z3="-0.289538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a27" x3="4.228108" y3="-2.699876" z3="-1.359811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a28" x3="2.544002" y3="0.778702" z3="-1.896088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a29" x3="2.291815" y3="1.827984" z3="2.273037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="0.07023" y3="0.478537" z3="-1.968461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="-0.156748" y3="1.524492" z3="2.198479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a32" x3="-2.015408" y3="0.987903" z3="1.054443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a33" x3="5.111478" y3="0.045786" z3="1.763964">
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                           <atom elementType="H" id="a34" x3="-4.206771" y3="2.428531" z3="-1.364347">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a35" x3="-6.327527" y3="-1.247123" z3="1.181644">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a36" x3="-6.629923" y3="2.548782" z3="-0.844251">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a37" x3="-7.717596" y3="0.678605" z3="0.400135">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a38" x3="4.060008" y3="-4.607188" z3="-0.261427">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a39" x3="4.052678" y3="-3.01012" z3="-2.383093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C17H12N3O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">390.3289999999997</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/17C.3N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;8;9;10;3;4;5;6;7;1;2;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3227,1.5292,.2497;4.5446,-2.6383,1.1681;4.6683,2.4188,1.3662;4.7991,1.8031,-1.1067;-2.1498,.3137,-2.0243;-4.1529,-2.3306,1.8263;-2.538,-1.8104,.3325;-1.5944,.8362,.1481;5.0005,.037,.7556;4.5072,-1.3725,-1.101;2.5598,1.3154,.1893;-.208,.9746,.1047;1.9457,.9352,-1.0065;1.8078,1.5231,1.3526;.5671,.765,-1.0542;.4345,1.3542,1.3039;-3.9267,.5157,-.4109;-2.4764,.4782,-.8548;-4.5193,-.5296,.3209;-4.6859,1.6234,-.8133;4.6961,-1.1875,.1725;-5.8891,-.4411,.6021;-6.0488,1.6895,-.5236;-6.6549,.6425,.1763;-3.6971,-1.7319,.8268;4.2164,-3.539,-.2895;4.2281,-2.6999,-1.3598;2.544,.7787,-1.8961;2.2918,1.828,2.273;.0702,.4785,-1.9685;-.1567,1.5245,2.1985;-2.0154,.9879,1.0544;5.1115,.0458,1.764;-4.2068,2.4285,-1.3643;-6.3275,-1.2471,1.1816;-6.6299,2.5488,-.8443;-7.7176,.6786,.4001;4.06,-4.6072,-.2614;4.0527,-3.0101,-2.3831;</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.distmat">
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8.943807 7.558669 9.324349 10.014755 3.204181 10.693522 11.295308 11.599277 8.485037 2.165519 1.083574 4.107122 6.941717 5.310606 7.698881 8.038812 5.259059 9.941592 11.115941 12.140321 12.644857 2.655588 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3298677 0.0739999 0.0665967</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="4.323781" y3="1.54536" z3="0.264661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="4.618929" y3="-2.650113" z3="1.160296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="4.635921" y3="2.456031" z3="1.372527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.822088" y3="1.833383" z3="-1.080796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-2.235692" y3="0.249121" z3="-2.050482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.348643" y3="-2.459534" z3="1.746071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-2.686168" y3="-1.985437" z3="0.265361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-1.593068" y3="0.810285" z3="0.119375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="5.011434" y3="0.05581" z3="0.791697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="4.554826" y3="-1.350715" z3="-1.091223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="2.566487" y3="1.319085" z3="0.189023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-0.203509" y3="0.956399" z3="0.079191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.963704" y3="0.932926" z3="-1.009355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="1.797897" y3="1.521082" z3="1.341055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="0.586077" y3="0.750224" z3="-1.069386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="0.424382" y3="1.342107" z3="1.280318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-3.942361" y3="0.496554" z3="-0.40992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="-2.504936" y3="0.422112" z3="-0.863467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-4.553731" y3="-0.505834" z3="0.359063">
                              <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="C" id="a26" x3="4.295127" y3="-3.534161" z3="-0.306732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a27" x3="4.306201" y3="-2.681935" z3="-1.370437">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a28" x3="2.569377" y3="0.779123" z3="-1.893962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a29" x3="2.268607" y3="1.831718" z3="2.267326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="0.113705" y3="0.459465" z3="-1.993304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a31" x3="-0.178138" y3="1.508309" z3="2.168981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a32" x3="-2.000413" y3="0.950991" z3="1.034849">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a33" x3="5.115703" y3="0.057504" z3="1.805073">
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                           <atom elementType="H" id="a34" x3="-4.1976" y3="2.374303" z3="-1.437207">
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                           <atom elementType="H" id="a35" x3="-6.36521" y3="-1.14123" z3="1.293324">
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                           <atom elementType="H" id="a36" x3="-6.598854" y3="2.584823" z3="-0.856662">
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                           <atom elementType="H" id="a37" x3="-7.706196" y3="0.804761" z3="0.489682">
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                           <atom elementType="H" id="a38" x3="4.157158" y3="-4.605141" z3="-0.29155">
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                           <atom elementType="H" id="a39" x3="4.141975" y3="-2.980943" z3="-2.398532">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C17H12N3O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">390.3289999999997</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/17C.3N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;8;9;10;3;4;5;6;7;1;2;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3238,1.5454,.2647;4.6189,-2.6501,1.1603;4.6359,2.456,1.3725;4.8221,1.8334,-1.0808;-2.2357,.2491,-2.0505;-4.3486,-2.4595,1.7461;-2.6862,-1.9854,.2654;-1.5931,.8103,.1194;5.0114,.0558,.7917;4.5548,-1.3507,-1.0912;2.5665,1.3191,.189;-.2035,.9564,.0792;1.9637,.9329,-1.0094;1.7979,1.5211,1.3411;.5861,.7502,-1.0694;.4244,1.3421,1.2803;-3.9424,.4966,-.4099;-2.5049,.4221,-.8635;-4.5537,-.5058,.3591;-4.6826,1.6017,-.8464;4.7292,-1.177,.1899;-5.9081,-.3666,.6823;-6.0335,1.7211,-.5193;-6.651,.7266,.2425;-3.7799,-1.7432,.8511;4.2951,-3.5342,-.3067;4.3062,-2.6819,-1.3704;2.5694,.7791,-1.894;2.2686,1.8317,2.2673;.1137,.4595,-1.9933;-.1781,1.5083,2.169;-2.0004,.951,1.0348;5.1157,.0575,1.8051;-4.1976,2.3743,-1.4372;-6.3652,-1.1412,1.2933;-6.5989,2.5848,-.8567;-7.7062,.8048,.4897;4.1572,-4.6051,-.2915;4.142,-2.9809,-2.3985;</scalar>
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                  <module cmlx:templateRef="l202.distmat">
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9.022419 7.623558 9.452291 10.063970 3.209260 10.831895 11.365751 11.713639 8.651460 2.169131 1.083215 4.106793 6.959988 5.312962 7.725214 8.060839 5.277367 9.957475 11.287838 12.195102 12.769201 2.660380 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3245840 0.0728139 0.0654401</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="4.325248" y3="1.530035" z3="0.239611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="4.600828" y3="-2.648306" z3="1.157431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="4.679776" y3="2.429657" z3="1.344244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.810461" y3="1.797396" z3="-1.114778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-2.142995" y3="0.257645" z3="-1.986327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.283055" y3="-2.436036" z3="1.737736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-2.63091" y3="-1.931999" z3="0.272978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-1.596536" y3="0.8592" z3="0.17208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="5.010801" y3="0.040647" z3="0.75764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="4.509302" y3="-1.366707" z3="-1.102637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="2.562587" y3="1.320973" z3="0.191471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-0.209595" y3="0.991319" z3="0.128547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.935604" y3="0.938072" z3="-0.997466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="1.816609" y3="1.537837" z3="1.356773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="0.555338" y3="0.772752" z3="-1.033882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="0.441117" y3="1.374839" z3="1.320218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-3.930336" y3="0.508655" z3="-0.405198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="-2.47732" y3="0.470305" z3="-0.824974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-4.536906" y3="-0.513815" z3="0.345655">
                              <property dictRef="g:atomicType">
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a22" x3="-5.902137" y3="-0.404025" z3="0.63837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a23" x3="-6.043921" y3="1.694741" z3="-0.546523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a24" x3="-6.656356" y3="0.680777" z3="0.194664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a25" x3="-3.745067" y3="-1.738834" z3="0.833974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="4.279321" y3="-3.544977" z3="-0.302207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a27" x3="4.25309" y3="-2.697886" z3="-1.367071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="2.524151" y3="0.776639" z3="-1.892084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="2.306846" y3="1.844048" z3="2.273815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="0.057982" y3="0.48517" z3="-1.947895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="-0.142961" y3="1.551198" z3="2.218624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="-2.017876" y3="1.004735" z3="1.079456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="5.12939" y3="0.046194" z3="1.76644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="-4.202916" y3="2.390791" z3="-1.421356">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a35" x3="-6.353276" y3="-1.19615" z3="1.227536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="-6.618949" y3="2.549595" z3="-0.889934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="-7.716962" y3="0.737637" z3="0.423714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a38" x3="4.145793" y3="-4.616437" z3="-0.278898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="4.065948" y3="-3.002943" z3="-2.389522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C17H12N3O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">390.3289999999997</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/17C.3N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;8;9;10;3;4;5;6;7;1;2;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3252,1.53,.2396;4.6008,-2.6483,1.1574;4.6798,2.4297,1.3442;4.8105,1.7974,-1.1148;-2.143,.2576,-1.9863;-4.2831,-2.436,1.7377;-2.6309,-1.932,.273;-1.5965,.8592,.1721;5.0108,.0406,.7576;4.5093,-1.3667,-1.1026;2.5626,1.321,.1915;-.2096,.9913,.1285;1.9356,.9381,-.9975;1.8166,1.5378,1.3568;.5553,.7728,-1.0339;.4411,1.3748,1.3202;-3.9303,.5087,-.4052;-2.4773,.4703,-.825;-4.5369,-.5138,.3457;-4.6845,1.6051,-.8455;4.7154,-1.1888,.1703;-5.9021,-.404,.6384;-6.0439,1.6947,-.5465;-6.6564,.6808,.1947;-3.7451,-1.7388,.834;4.2793,-3.545,-.3022;4.2531,-2.6979,-1.3671;2.5242,.7766,-1.8921;2.3068,1.844,2.2738;.058,.4852,-1.9479;-.143,1.5512,2.2186;-2.0179,1.0047,1.0795;5.1294,.0462,1.7664;-4.2029,2.3908,-1.4214;-6.3533,-1.1962,1.2275;-6.6189,2.5496,-.8899;-7.717,.7376,.4237;4.1458,-4.6164,-.2789;4.0659,-3.0029,-2.3895;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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8.955971 7.571367 9.364082 10.009427 3.203992 10.737096 11.299306 11.628225 8.544053 2.167075 1.083276 4.112155 6.952300 5.331580 7.725938 8.068965 5.263095 9.919870 11.176217 12.134515 12.678454 2.657908 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3270706 0.0733437 0.0658535</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="4.310284" y3="1.538519" z3="0.250963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="4.707863" y3="-2.659022" z3="1.092243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="4.665933" y3="2.425366" z3="1.365889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.781204" y3="1.828064" z3="-1.103988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-2.10787" y3="0.22061" z3="-1.949131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.389735" y3="-2.405947" z3="1.796692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-2.642957" y3="-1.8859" z3="0.458198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-1.601327" y3="0.819813" z3="0.210412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="5.016331" y3="0.048634" z3="0.741579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="4.486933" y3="-1.327403" z3="-1.130855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="2.550543" y3="1.311328" z3="0.214466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-0.217957" y3="0.958607" z3="0.168121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.918032" y3="0.939706" z3="-0.975646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="1.812249" y3="1.503882" z3="1.389381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="0.539641" y3="0.76243" z3="-1.003326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="0.438306" y3="1.330692" z3="1.361081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-3.924337" y3="0.479085" z3="-0.404525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="-2.463871" y3="0.406837" z3="-0.789949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-4.558303" y3="-0.488464" z3="0.393711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-4.657647" y3="1.555592" z3="-0.923874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="4.733245" y3="-1.172511" z3="0.136716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-5.924499" y3="-0.342045" z3="0.663151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-6.018687" y3="1.683464" z3="-0.647507">
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                              <property dictRef="g:atomicType">
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                           <atom elementType="C" id="a25" x3="-3.797205" y3="-1.708086" z3="0.938362">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a26" x3="4.336675" y3="-3.527683" z3="-0.373634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a27" x3="4.256712" y3="-2.659176" z3="-1.417199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a28" x3="2.501305" y3="0.796186" z3="-1.87682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a29" x3="2.307288" y3="1.801323" z3="2.306706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="0.035718" y3="0.483189" z3="-1.916919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="-0.140636" y3="1.489629" z3="2.26597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a32" x3="-2.027862" y3="0.940324" z3="1.118902">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a33" x3="5.144323" y3="0.04054" z3="1.748561">
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                           <atom elementType="H" id="a34" x3="-4.157995" y3="2.296411" z3="-1.541979">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a35" x3="-6.393613" y3="-1.09639" z3="1.286085">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a36" x3="-6.576779" y3="2.522896" z3="-1.051676">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a37" x3="-7.716751" y3="0.817452" z3="0.363383">
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                           <atom elementType="H" id="a38" x3="4.226432" y3="-4.602058" z3="-0.369257">
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                           <atom elementType="H" id="a39" x3="4.037287" y3="-2.94509" z3="-2.438747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C17H12N3O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">390.3289999999997</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/17C.3N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;8;9;10;3;4;5;6;7;1;2;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3103,1.5385,.251;4.7079,-2.659,1.0922;4.6659,2.4254,1.3659;4.7812,1.8281,-1.104;-2.1079,.2206,-1.9491;-4.3897,-2.4059,1.7967;-2.643,-1.8859,.4582;-1.6013,.8198,.2104;5.0163,.0486,.7416;4.4869,-1.3274,-1.1309;2.5505,1.3113,.2145;-.218,.9586,.1681;1.918,.9397,-.9756;1.8122,1.5039,1.3894;.5396,.7624,-1.0033;.4383,1.3307,1.3611;-3.9243,.4791,-.4045;-2.4639,.4068,-.7899;-4.5583,-.4885,.3937;-4.6576,1.5556,-.9239;4.7332,-1.1725,.1367;-5.9245,-.342,.6632;-6.0187,1.6835,-.6475;-6.6553,.7282,.1495;-3.7972,-1.7081,.9384;4.3367,-3.5277,-.3736;4.2567,-2.6592,-1.4172;2.5013,.7962,-1.8768;2.3073,1.8013,2.3067;.0357,.4832,-1.9169;-.1406,1.4896,2.266;-2.0279,.9403,1.1189;5.1443,.0405,1.7486;-4.158,2.2964,-1.542;-6.3936,-1.0964,1.2861;-6.5768,2.5229,-1.0517;-7.7168,.8175,.3634;4.2264,-4.6021,-.3693;4.0373,-2.9451,-2.4387;</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">0.3289421 0.0728079 0.0656663</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="4.317167" y3="1.521083" z3="0.29289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="4.712159" y3="-2.69837" z3="1.068233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="4.670039" y3="2.385536" z3="1.426257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.807649" y3="1.824513" z3="-1.05196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-2.104365" y3="0.206589" z3="-1.967681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.32123" y3="-2.382677" z3="1.814406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-2.571941" y3="-1.800062" z3="0.507472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-1.601384" y3="0.863747" z3="0.17976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="5.000446" y3="0.015461" z3="0.768447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="4.427048" y3="-1.320781" z3="-1.119149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="2.556508" y3="1.314034" z3="0.232007">
                              <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="1.806145" y3="1.495728" z3="1.40098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="0.554231" y3="0.803135" z3="-1.01736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="0.431361" y3="1.335097" z3="1.354393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-3.922423" y3="0.481533" z3="-0.427454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="-2.462735" y3="0.438186" z3="-0.816846">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-4.524178" y3="-0.461501" z3="0.423166">
                              <property dictRef="g:atomicType">
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                           <atom elementType="C" id="a20" x3="-4.687991" y3="1.514391" z3="-0.988227">
                              <property dictRef="g:atomicType">
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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>
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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="a25" x3="-3.73489" y3="-1.656607" z3="0.979156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="4.319885" y3="-3.538953" z3="-0.409064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a27" x3="4.199544" y3="-2.648165" z3="-1.428838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="2.526654" y3="0.829777" z3="-1.866809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="2.292981" y3="1.773143" z3="2.328871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="0.059755" y3="0.540313" z3="-1.940253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="-0.155715" y3="1.483952" z3="2.255609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="-2.027878" y3="0.96151" z3="1.090798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="5.120263" y3="-0.009458" z3="1.775631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="-4.215287" y3="2.231996" z3="-1.65295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="-6.329091" y3="-1.065906" z3="1.374663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="-6.627826" y3="2.437184" z3="-1.124776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="-7.704468" y3="0.789859" z3="0.403377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="4.220003" y3="-4.614238" z3="-0.425583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="3.954259" y3="-2.913051" z3="-2.45019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C17H12N3O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">390.3289999999997</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/17C.3N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;8;9;10;3;4;5;6;7;1;2;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3172,1.5211,.2929;4.7122,-2.6984,1.0682;4.67,2.3855,1.4263;4.8076,1.8245,-1.052;-2.1044,.2066,-1.9677;-4.3212,-2.3827,1.8144;-2.5719,-1.8001,.5075;-1.6014,.8637,.1798;5.0004,.0155,.7684;4.427,-1.3208,-1.1191;2.5565,1.314,.232;-.2163,.9873,.1489;1.9338,.9669,-.9709;1.8061,1.4957,1.401;.5542,.8031,-1.0174;.4314,1.3351,1.3544;-3.9224,.4815,-.4275;-2.4627,.4382,-.8168;-4.5242,-.4615,.4232;-4.688,1.5144,-.9882;4.7097,-1.1921,.1432;-5.887,-.3274,.7149;-6.0452,1.6306,-.6896;-6.6467,.7066,.1694;-3.7349,-1.6566,.9792;4.3199,-3.539,-.4091;4.1995,-2.6482,-1.4288;2.5267,.8298,-1.8668;2.293,1.7731,2.3289;.0598,.5403,-1.9403;-.1557,1.484,2.2556;-2.0279,.9615,1.0908;5.1203,-.0095,1.7756;-4.2153,2.232,-1.6529;-6.3291,-1.0659,1.3747;-6.6278,2.4372,-1.1248;-7.7045,.7899,.4034;4.22,-4.6142,-.4256;3.9543,-2.9131,-2.4502;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.152476 11.971546 3.402361 1.086041 2.161062 5.436426 12.493151 11.966001 9.324102 9.589027 6.999061 7.363687 5.314688 12.345689 2.478188 4.313707 0.000000 12.044360 12.914426 12.518822 12.638892 6.109278 4.847915 5.749901 6.107627 12.733727 12.407521 10.275785 7.495107 9.737390 9.588808 8.380023 8.209350 3.884484 5.393364 3.417680 3.400095 12.574035 2.156032 2.157465 1.086476 4.698326 12.805613 12.525276 10.480038 10.228557 8.114064 7.803602 5.720638 12.922683 4.299142 2.505777 2.491603 0.000000 6.178010 2.478760 7.254563 6.495782 8.100374 9.107693 7.410848 8.016439 4.844472 3.372056 6.192257 7.168543 6.055839 6.818704 6.567801 7.274387 9.605518 8.386839 9.717319 10.827235 3.503513 11.037634 12.018370 12.114120 8.602395 1.080041 2.207347 5.880634 7.217968 6.794946 7.970171 8.510252 5.182645 10.933045 11.274526 12.957114 13.118096 0.000000 5.226636 3.605523 6.604105 5.012766 6.831683 9.324795 7.251055 7.214292 4.475523 2.128502 5.197704 6.273893 4.617840 6.235642 5.236719 6.703166 8.812308 7.421349 9.281711 9.819779 3.202842 10.656169 11.123528 11.504168 8.512466 2.166017 1.083277 4.048104 6.896353 5.230002 7.640031 7.958441 5.258134 9.687548 11.126039 11.931566 12.561063 2.657761 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3291210 0.0730870 0.0660745</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="4.317804" y3="1.529738" z3="0.289972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="4.739273" y3="-2.691834" z3="1.064679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="4.669345" y3="2.396882" z3="1.421565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.808112" y3="1.830146" z3="-1.055513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-2.096867" y3="0.184092" z3="-1.962983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.372829" y3="-2.41351" z3="1.796678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-2.608738" y3="-1.862073" z3="0.496412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-1.59837" y3="0.858592" z3="0.179477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.99974" y3="0.024693" z3="0.768465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="4.40147" y3="-1.310581" z3="-1.112806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="2.558025" y3="1.321262" z3="0.229404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-0.213854" y3="0.986793" z3="0.147838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.935849" y3="0.969671" z3="-0.972479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="1.807369" y3="1.504356" z3="1.397929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="0.556656" y3="0.803051" z3="-1.018409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="0.43303" y3="1.339432" z3="1.35215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-3.916599" y3="0.461405" z3="-0.427566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="-2.456213" y3="0.41211" z3="-0.81142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-4.531786" y3="-0.475739" z3="0.421501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-4.669099" y3="1.504496" z3="-0.987361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="4.707041" y3="-1.183247" z3="0.144581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-5.890743" y3="-0.317097" z3="0.719434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-6.022989" y3="1.642791" z3="-0.684065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-6.635352" y3="0.730404" z3="0.179263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-3.771204" y3="-1.696499" z3="0.961951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="4.329133" y3="-3.532057" z3="-0.408007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a27" x3="4.180912" y3="-2.639339" z3="-1.422533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a28" x3="2.529023" y3="0.829896" z3="-1.867733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="2.293467" y3="1.78485" z3="2.325319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="0.06359" y3="0.535224" z3="-1.940609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="-0.154006" y3="1.488288" z3="2.253379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="-2.022892" y3="0.949974" z3="1.092093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="5.122403" y3="0.000812" z3="1.775486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a34" x3="-4.18723" y3="2.214658" z3="-1.653465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="-6.343579" y3="-1.051149" z3="1.376915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="-6.594378" y3="2.458119" z3="-1.117933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="-7.690134" y3="0.832003" z3="0.419191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a38" x3="4.238274" y3="-4.608108" z3="-0.425769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="3.919345" y3="-2.903506" z3="-2.440029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C17H12N3O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">390.3289999999997</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/17C.3N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;8;9;10;3;4;5;6;7;1;2;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3178,1.5297,.29;4.7393,-2.6918,1.0647;4.6693,2.3969,1.4216;4.8081,1.8301,-1.0555;-2.0969,.1841,-1.963;-4.3728,-2.4135,1.7967;-2.6087,-1.8621,.4964;-1.5984,.8586,.1795;4.9997,.0247,.7685;4.4015,-1.3106,-1.1128;2.558,1.3213,.2294;-.2139,.9868,.1478;1.9358,.9697,-.9725;1.8074,1.5044,1.3979;.5567,.8031,-1.0184;.433,1.3394,1.3521;-3.9166,.4614,-.4276;-2.4562,.4121,-.8114;-4.5318,-.4757,.4215;-4.6691,1.5045,-.9874;4.707,-1.1832,.1446;-5.8907,-.3171,.7194;-6.023,1.6428,-.6841;-6.6354,.7304,.1793;-3.7712,-1.6965,.962;4.3291,-3.5321,-.408;4.1809,-2.6393,-1.4225;2.529,.8299,-1.8677;2.2935,1.7849,2.3253;.0636,.5352,-1.9406;-.154,1.4883,2.2534;-2.0229,.95,1.0921;5.1224,.0008,1.7755;-4.1872,2.2147,-1.6535;-6.3436,-1.0511,1.3769;-6.5944,2.4581,-1.1179;-7.6901,.832,.4192;4.2383,-4.6081,-.4258;3.9193,-2.9035,-2.44;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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8.762115 7.368408 9.246839 9.762280 3.203118 10.625891 11.072590 11.465934 8.495581 2.166129 1.083282 4.024775 6.879877 5.190485 7.609740 7.914252 5.258610 9.619296 11.105310 11.875746 12.526340 2.657936 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3278700 0.0730266 0.0659293</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="4.317352" y3="1.521114" z3="0.296587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="4.741586" y3="-2.70562" z3="1.060404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="4.668729" y3="2.386478" z3="1.429398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.813393" y3="1.821419" z3="-1.046744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-2.100183" y3="0.20015" z3="-1.9712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.341264" y3="-2.394103" z3="1.818077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-2.584367" y3="-1.83646" z3="0.507843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-1.601775" y3="0.872223" z3="0.173455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.991641" y3="0.01334" z3="0.776402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="4.400359" y3="-1.317067" z3="-1.111802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="2.556748" y3="1.320742" z3="0.231633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-0.216043" y3="0.99656" z3="0.144493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.935389" y3="0.973078" z3="-0.971625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="1.804428" y3="1.506112" z3="1.39861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="0.555533" y3="0.8122" z3="-1.020435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="0.42942" y3="1.346128" z3="1.350107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-3.918372" y3="0.468911" z3="-0.431692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="-2.459126" y3="0.427152" z3="-0.819186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-4.523497" y3="-0.470859" z3="0.42142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-4.67944" y3="1.505997" z3="-0.990687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="4.700763" y3="-1.19336" z3="0.147613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-5.88404" y3="-0.324162" z3="0.718563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-6.638565" y3="0.715073" z3="0.176432">
                              <property dictRef="g:atomicType">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a27" x3="4.184525" y3="-2.645395" z3="-1.426951">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a28" x3="2.529729" y3="0.831251" z3="-1.865678">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="2.28965" y3="1.784263" z3="2.32719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="0.063613" y3="0.547068" z3="-1.944101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="-0.158832" y3="1.49654" z3="2.250341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="-2.026897" y3="0.963549" z3="1.086028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="5.112267" y3="-0.012674" z3="1.783971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="-4.204075" y3="2.218529" z3="-1.658997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="-6.329805" y3="-1.05938" z3="1.379912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="-6.613483" y3="2.441959" z3="-1.122336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="-7.693956" y3="0.807646" z3="0.417424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a38" x3="4.238214" y3="-4.617133" z3="-0.435428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="3.926251" y3="-2.906703" z3="-2.446022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C17H12N3O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">390.3289999999997</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/17C.3N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;8;9;10;3;4;5;6;7;1;2;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3174,1.5211,.2966;4.7416,-2.7056,1.0604;4.6687,2.3865,1.4294;4.8134,1.8214,-1.0467;-2.1002,.2001,-1.9712;-4.3413,-2.3941,1.8181;-2.5844,-1.8365,.5078;-1.6018,.8722,.1735;4.9916,.0133,.7764;4.4004,-1.3171,-1.1118;2.5567,1.3207,.2316;-.216,.9966,.1445;1.9354,.9731,-.9716;1.8044,1.5061,1.3986;.5555,.8122,-1.0204;.4294,1.3461,1.3501;-3.9184,.4689,-.4317;-2.4591,.4272,-.8192;-4.5235,-.4709,.4214;-4.6794,1.506,-.9907;4.7008,-1.1934,.1476;-5.884,-.3242,.7186;-6.0346,1.6325,-.6874;-6.6386,.7151,.1764;-3.7476,-1.6769,.9737;4.3293,-3.5412,-.4143;4.1845,-2.6454,-1.427;2.5297,.8313,-1.8657;2.2896,1.7843,2.3272;.0636,.5471,-1.9441;-.1588,1.4965,2.2503;-2.0269,.9635,1.086;5.1123,-.0127,1.784;-4.2041,2.2185,-1.659;-6.3298,-1.0594,1.3799;-6.6135,2.442,-1.1223;-7.694,.8076,.4174;4.2382,-4.6171,-.4354;3.9263,-2.9067,-2.446;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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8.774417 7.384729 9.249530 9.779971 3.203491 10.626661 11.086729 11.472134 8.490823 2.166345 1.083279 4.032291 6.889644 5.205807 7.624453 7.930586 5.260693 9.643113 11.101218 11.893121 12.530959 2.658078 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3277586 0.0730637 0.0659999</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="4.315453" y3="1.507782" z3="0.314058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="4.773679" y3="-2.729892" z3="1.042191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="4.664156" y3="2.36743" z3="1.451871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.822232" y3="1.810311" z3="-1.024637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-2.10364" y3="0.205653" z3="-1.980824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.313064" y3="-2.361403" z3="1.856061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-2.563532" y3="-1.810796" z3="0.531914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-1.607512" y3="0.893349" z3="0.160504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.976726" y3="-0.004783" z3="0.792908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="4.375745" y3="-1.317819" z3="-1.104983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="2.553945" y3="1.319379" z3="0.238135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-0.220089" y3="1.010783" z3="0.136694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.936723" y3="0.976646" z3="-0.968444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="1.796758" y3="1.508662" z3="1.401193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="0.556059" y3="0.824237" z3="-1.024529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="0.421002" y3="1.356822" z3="1.345385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-3.920339" y3="0.471233" z3="-0.438511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="-2.462058" y3="0.435373" z3="-0.829229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-4.515038" y3="-0.46282" z3="0.428278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-4.690302" y3="1.496745" z3="-1.006322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="4.694629" y3="-1.206951" z3="0.151285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-5.875912" y3="-0.322092" z3="0.727254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-6.045419" y3="1.617284" z3="-0.700202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-6.639814" y3="0.70502" z3="0.175736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-3.726729" y3="-1.652893" z3="0.99782">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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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>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="-0.170972" y3="1.510519" z3="2.24265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="-2.032887" y3="0.983214" z3="1.073246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="5.09319" y3="-0.036949" z3="1.800976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="-4.221732" y3="2.203733" z3="-1.685267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="-6.313784" y3="-1.052081" z3="1.39985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="-6.631534" y3="2.417338" z3="-1.14267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="-7.694761" y3="0.792855" z3="0.420429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="4.279656" y3="-4.629439" z3="-0.472442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="3.907566" y3="-2.897048" z3="-2.453862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C17H12N3O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">390.3289999999997</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/17C.3N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;8;9;10;3;4;5;6;7;1;2;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3155,1.5078,.3141;4.7737,-2.7299,1.0422;4.6642,2.3674,1.4519;4.8222,1.8103,-1.0246;-2.1036,.2057,-1.9808;-4.3131,-2.3614,1.8561;-2.5635,-1.8108,.5319;-1.6075,.8933,.1605;4.9767,-.0048,.7929;4.3757,-1.3178,-1.105;2.5539,1.3194,.2381;-.2201,1.0108,.1367;1.9367,.9766,-.9684;1.7968,1.5087,1.4012;.5561,.8242,-1.0245;.421,1.3568,1.3454;-3.9203,.4712,-.4385;-2.4621,.4354,-.8292;-4.515,-.4628,.4283;-4.6903,1.4967,-1.0063;4.6946,-1.207,.1513;-5.8759,-.3221,.7273;-6.0454,1.6173,-.7002;-6.6398,.705,.1757;-3.7267,-1.6529,.9978;4.3553,-3.5527,-.4383;4.178,-2.6454,-1.4355;2.5351,.831,-1.8591;2.2787,1.7841,2.3323;.0675,.5626,-1.9509;-.171,1.5105,2.2426;-2.0329,.9832,1.0732;5.0932,-.0369,1.801;-4.2217,2.2037,-1.6853;-6.3138,-1.0521,1.3999;-6.6315,2.4173,-1.1427;-7.6948,.7929,.4204;4.2797,-4.6294,-.4724;3.9076,-2.897,-2.4539;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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8.756887 7.369978 9.228893 9.763408 3.203543 10.605015 11.068714 11.451503 8.470212 2.166278 1.083285 4.016965 6.890094 5.193038 7.623539 7.923756 5.262083 9.627782 11.078402 11.875797 12.509633 2.658129 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3275911 0.0729965 0.0660296</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="4.312171" y3="1.492981" z3="0.331533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="4.82255" y3="-2.755184" z3="1.018122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="4.659378" y3="2.346256" z3="1.474453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.829309" y3="1.797112" z3="-1.002703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-2.103473" y3="0.206889" z3="-1.985175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.290894" y3="-2.328869" z3="1.892508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-2.546756" y3="-1.786183" z3="0.557608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-1.614494" y3="0.91852" z3="0.150164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.96022" y3="-0.024337" z3="0.808904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="4.349445" y3="-1.319983" z3="-1.098128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="2.549788" y3="1.317608" z3="0.245642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-0.225605" y3="1.027247" z3="0.131725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.935671" y3="0.98014" z3="-0.963888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="1.788682" y3="1.511923" z3="1.405234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="0.55413" y3="0.837689" z3="-1.026337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="0.412155" y3="1.36927" z3="1.34314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-3.92284" y3="0.47296" z3="-0.444946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="-2.464675" y3="0.444732" z3="-0.83613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-4.508243" y3="-0.453113" z3="0.437057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-4.701427" y3="1.484836" z3="-1.025257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="4.689387" y3="-1.221547" z3="0.153733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-5.869305" y3="-0.316443" z3="0.737676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-6.056397" y3="1.601025" z3="-0.716804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-6.64169" y3="0.697623" z3="0.174336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-3.710559" y3="-1.629565" z3="1.022006">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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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>
                           <atom elementType="H" id="a28" x3="2.537349" y3="0.829857" z3="-1.851431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="2.268151" y3="1.784141" z3="2.338515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="0.0681" y3="0.579621" z3="-1.955057">
                              <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="-2.040347" y3="1.00575" z3="1.063023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="5.073031" y3="-0.063057" z3="1.817216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="-4.239218" y3="2.183926" z3="-1.71663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="-6.3001" y3="-1.039862" z3="1.421954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="-6.649251" y3="2.390347" z3="-1.169385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="-7.696094" y3="0.782361" z3="0.422451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="4.332497" y3="-4.642123" z3="-0.513992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="3.890207" y3="-2.888873" z3="-2.462359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C17H12N3O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">390.3289999999997</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/17C.3N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;8;9;10;3;4;5;6;7;1;2;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3122,1.493,.3315;4.8225,-2.7552,1.0181;4.6594,2.3463,1.4745;4.8293,1.7971,-1.0027;-2.1035,.2069,-1.9852;-4.2909,-2.3289,1.8925;-2.5468,-1.7862,.5576;-1.6145,.9185,.1502;4.9602,-.0243,.8089;4.3494,-1.32,-1.0981;2.5498,1.3176,.2456;-.2256,1.0272,.1317;1.9357,.9801,-.9639;1.7887,1.5119,1.4052;.5541,.8377,-1.0263;.4122,1.3693,1.3431;-3.9228,.473,-.4449;-2.4647,.4447,-.8361;-4.5082,-.4531,.4371;-4.7014,1.4848,-1.0253;4.6894,-1.2215,.1537;-5.8693,-.3164,.7377;-6.0564,1.601,-.7168;-6.6417,.6976,.1743;-3.7106,-1.6296,1.022;4.3898,-3.5648,-.466;4.1751,-2.6467,-1.4456;2.5373,.8299,-1.8514;2.2682,1.7841,2.3385;.0681,.5796,-1.9551;-.1827,1.5268,2.2378;-2.0403,1.0057,1.063;5.073,-.0631,1.8172;-4.2392,2.1839,-1.7166;-6.3001,-1.0399,1.422;-6.6493,2.3903,-1.1694;-7.6961,.7824,.4225;4.3325,-4.6421,-.514;3.8902,-2.8889,-2.4624;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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8.741600 7.358129 9.212681 9.747346 3.203530 10.587997 11.051746 11.433983 8.455666 2.166109 1.083295 4.004050 6.893223 5.186165 7.627499 7.922618 5.262990 9.611293 11.061152 11.858420 12.491695 2.658126 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3274879 0.0728493 0.0659964</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="4.308504" y3="1.485951" z3="0.331994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="4.860183" y3="-2.762383" z3="1.012169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="4.65578" y3="2.340676" z3="1.473811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.827028" y3="1.787044" z3="-1.002379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-2.108278" y3="0.211417" z3="-1.9833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.287004" y3="-2.317149" z3="1.89962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-2.552324" y3="-1.783415" z3="0.549147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-1.620026" y3="0.927813" z3="0.150108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.954641" y3="-0.02998" z3="0.812914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="4.348774" y3="-1.326673" z3="-1.094814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="2.545499" y3="1.313553" z3="0.245673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-0.230533" y3="1.031484" z3="0.132214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.930678" y3="0.974419" z3="-0.963012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="1.78489" y3="1.513795" z3="1.404605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="0.54862" y3="0.8364" z3="-1.02523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="0.407954" y3="1.375017" z3="1.342789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-3.928636" y3="0.479683" z3="-0.443563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="-2.470184" y3="0.452338" z3="-0.835307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-4.512828" y3="-0.449172" z3="0.436426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-4.708523" y3="1.491363" z3="-1.022394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="4.695818" y3="-1.227941" z3="0.154983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-5.874536" y3="-0.31588" z3="0.73581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-6.064028" y3="1.604277" z3="-0.715028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-6.648455" y3="0.69744" z3="0.173246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-3.712478" y3="-1.624004" z3="1.021246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="4.426204" y3="-3.572934" z3="-0.471322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a27" x3="4.191914" y3="-2.654645" z3="-1.446085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="2.532011" y3="0.820121" z3="-1.850086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="2.265195" y3="1.78772" z3="2.336918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="0.061512" y3="0.577937" z3="-1.953334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="-0.186597" y3="1.537399" z3="2.236806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="-2.046189" y3="1.01925" z3="1.062399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="5.06592" y3="-0.068054" z3="1.821297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="-4.246822" y3="2.192909" z3="-1.711625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="-6.304656" y3="-1.041221" z3="1.418472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="-6.65788" y3="2.393643" z3="-1.166199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="-7.703477" y3="0.778858" z3="0.419832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="4.382304" y3="-4.650766" z3="-0.522235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="3.903024" y3="-2.89729" z3="-2.461567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C17H12N3O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">390.3289999999997</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/17C.3N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;8;9;10;3;4;5;6;7;1;2;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3085,1.486,.332;4.8602,-2.7624,1.0122;4.6558,2.3407,1.4738;4.827,1.787,-1.0024;-2.1083,.2114,-1.9833;-4.287,-2.3171,1.8996;-2.5523,-1.7834,.5491;-1.62,.9278,.1501;4.9546,-.03,.8129;4.3488,-1.3267,-1.0948;2.5455,1.3136,.2457;-.2305,1.0315,.1322;1.9307,.9744,-.963;1.7849,1.5138,1.4046;.5486,.8364,-1.0252;.408,1.375,1.3428;-3.9286,.4797,-.4436;-2.4702,.4523,-.8353;-4.5128,-.4492,.4364;-4.7085,1.4914,-1.0224;4.6958,-1.2279,.155;-5.8745,-.3159,.7358;-6.064,1.6043,-.715;-6.6485,.6974,.1732;-3.7125,-1.624,1.0212;4.4262,-3.5729,-.4713;4.1919,-2.6546,-1.4461;2.532,.8201,-1.8501;2.2652,1.7877,2.3369;.0615,.5779,-1.9533;-.1866,1.5374,2.2368;-2.0462,1.0192,1.0624;5.0659,-.0681,1.8213;-4.2468,2.1929,-1.7116;-6.3047,-1.0412,1.4185;-6.6579,2.3936,-1.1662;-7.7035,.7789,.4198;4.3823,-4.6508,-.5222;3.903,-2.8973,-2.4616;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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8.764198 7.381226 9.231371 9.771910 3.203370 10.606016 11.075045 11.454170 8.470366 2.165938 1.083300 4.009081 6.903423 5.205067 7.646317 7.946745 5.263063 9.638077 11.076841 11.882955 12.511090 2.658081 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3277112 0.0726208 0.0658142</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="4.299753" y3="1.469676" z3="0.338424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="4.968477" y3="-2.778925" z3="0.982179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="4.646335" y3="2.324637" z3="1.480285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.821286" y3="1.767953" z3="-0.995375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-2.119442" y3="0.211249" z3="-1.975392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.292871" y3="-2.280871" z3="1.931789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-2.569686" y3="-1.772225" z3="0.557491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-1.632061" y3="0.943159" z3="0.152758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.941188" y3="-0.044518" z3="0.822813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="4.333245" y3="-1.337125" z3="-1.087112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="2.535703" y3="1.30289" z3="0.25074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-0.241633" y3="1.037287" z3="0.136719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.920117" y3="0.960128" z3="-0.95646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="1.7754" y3="1.515173" z3="1.407758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="0.537159" y3="0.830377" z3="-1.018846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="0.397686" y3="1.384095" z3="1.345804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-3.94163" y3="0.491325" z3="-0.44007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="-2.482142" y3="0.460725" z3="-0.829679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-4.526571" y3="-0.43375" z3="0.443346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-4.722058" y3="1.497266" z3="-1.027904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="4.712201" y3="-1.241369" z3="0.153407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-5.889871" y3="-0.303414" z3="0.736509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-6.079185" y3="1.607534" z3="-0.726862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-6.664679" y3="0.703598" z3="0.163661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a25" x3="-3.724666" y3="-1.602694" z3="1.038382">
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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="a28" x3="2.521224" y3="0.796784" z3="-1.842073">
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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>
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                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
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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="a33" x3="5.049299" y3="-0.085219" z3="1.831196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="-4.259684" y3="2.196982" z3="-1.718546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="-6.321287" y3="-1.025616" z3="1.421637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="-6.673515" y3="2.392861" z3="-1.184434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="-7.721513" y3="0.781831" z3="0.403426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="4.521649" y3="-4.664672" z3="-0.56508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="3.915871" y3="-2.906374" z3="-2.464556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C17H12N3O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">390.3289999999997</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/17C.3N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;8;9;10;3;4;5;6;7;1;2;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2998,1.4697,.3384;4.9685,-2.7789,.9822;4.6463,2.3246,1.4803;4.8213,1.768,-.9954;-2.1194,.2112,-1.9754;-4.2929,-2.2809,1.9318;-2.5697,-1.7722,.5575;-1.6321,.9432,.1528;4.9412,-.0445,.8228;4.3332,-1.3371,-1.0871;2.5357,1.3029,.2507;-.2416,1.0373,.1367;1.9201,.9601,-.9565;1.7754,1.5152,1.4078;.5372,.8304,-1.0188;.3977,1.3841,1.3458;-3.9416,.4913,-.4401;-2.4821,.4607,-.8297;-4.5266,-.4338,.4433;-4.7221,1.4973,-1.0279;4.7122,-1.2414,.1534;-5.8899,-.3034,.7365;-6.0792,1.6075,-.7269;-6.6647,.7036,.1637;-3.7247,-1.6027,1.0384;4.5249,-3.5867,-.5008;4.2242,-2.6659,-1.4543;2.5212,.7968,-1.8421;2.257,1.792,2.3385;.0489,.5702,-1.9459;-.1967,1.5555,2.2383;-2.0594,1.0451,1.0634;5.0493,-.0852,1.8312;-4.2597,2.197,-1.7185;-6.3213,-1.0256,1.4216;-6.6735,2.3929,-1.1844;-7.7215,.7818,.4034;4.5216,-4.6647,-.5651;3.9159,-2.9064,-2.4646;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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8.796773 7.412472 9.265236 9.801522 3.203141 10.638364 11.103877 11.484226 8.505760 2.165639 1.083302 4.005734 6.920702 5.225752 7.677105 7.985247 5.262799 9.666461 11.110317 11.910318 12.540210 2.658305 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3286577 0.0719705 0.0653538</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="4.291551" y3="1.460072" z3="0.342008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="5.054146" y3="-2.783681" z3="0.958245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="4.636568" y3="2.316254" z3="1.483458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.812947" y3="1.757506" z3="-0.992027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-2.129329" y3="0.205007" z3="-1.968682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.310478" y3="-2.256154" z3="1.952546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-2.590647" y3="-1.767844" z3="0.567187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-1.641312" y3="0.944606" z3="0.15653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.934367" y3="-0.051492" z3="0.82784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="4.328072" y3="-1.343831" z3="-1.082798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="2.527224" y3="1.292915" z3="0.254799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-0.25069" y3="1.034057" z3="0.141208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.911295" y3="0.945808" z3="-0.950962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="1.767141" y3="1.512495" z3="1.410587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="0.52802" y3="0.819224" z3="-1.01306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="0.389135" y3="1.384435" z3="1.348963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-3.952383" y3="0.498113" z3="-0.437388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="-2.492214" y3="0.460917" z3="-0.824505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-4.729751" y3="1.502048" z3="-1.032582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a21" x3="4.728899" y3="-1.247542" z3="0.150545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-5.905075" y3="-0.288051" z3="0.738106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-6.087592" y3="1.61548" z3="-0.735933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </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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                              <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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                           </atom>
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                           </atom>
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                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="5.040864" y3="-0.094171" z3="1.836125">
                              <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="a35" x3="-6.339617" y3="-1.005813" z3="1.425848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="-6.67955" y3="2.399455" z3="-1.198895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="-7.734681" y3="0.797107" z3="0.392532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="4.632066" y3="-4.668496" z3="-0.597183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="3.933669" y3="-2.912859" z3="-2.467374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C17H12N3O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">390.3289999999997</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/17C.3N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;8;9;10;3;4;5;6;7;1;2;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2916,1.4601,.342;5.0541,-2.7837,.9582;4.6366,2.3163,1.4835;4.8129,1.7575,-.992;-2.1293,.205,-1.9687;-4.3105,-2.2562,1.9525;-2.5906,-1.7678,.5672;-1.6413,.9446,.1565;4.9344,-.0515,.8278;4.3281,-1.3438,-1.0828;2.5272,1.2929,.2548;-.2507,1.0341,.1412;1.9113,.9458,-.951;1.7671,1.5125,1.4106;.528,.8192,-1.0131;.3891,1.3844,1.349;-3.9524,.4981,-.4374;-2.4922,.4609,-.8245;-4.5412,-.4213,.4492;-4.7298,1.502,-1.0326;4.7289,-1.2475,.1505;-5.9051,-.2881,.7381;-6.0876,1.6155,-.7359;-6.677,.7168,.1573;-3.7427,-1.5886,1.0518;4.6044,-3.5915,-.5234;4.2554,-2.6721,-1.4614;2.5122,.7767,-1.8356;2.2494,1.7926,2.34;.0393,.5562,-1.9391;-.2051,1.5614,2.2404;-2.0698,1.0549,1.0656;5.0409,-.0942,1.8361;-4.2646,2.1983,-1.7249;-6.3396,-1.0058,1.4258;-6.6795,2.3995,-1.1989;-7.7347,.7971,.3925;4.6321,-4.6685,-.5972;3.9337,-2.9129,-2.4674;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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8.828669 7.441328 9.302606 9.828778 3.202994 10.675468 11.132360 11.517339 8.547746 2.165500 1.083301 4.004042 6.934616 5.242136 7.701399 8.016643 5.262223 9.689528 11.150534 11.936086 12.573516 2.658502 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3297798 0.0714126 0.0649629</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="4.292616" y3="1.465642" z3="0.336666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="5.048647" y3="-2.777148" z3="0.962443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="4.638508" y3="2.324134" z3="1.476156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.809919" y3="1.762145" z3="-0.999217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-2.128724" y3="0.202795" z3="-1.966448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.322358" y3="-2.268168" z3="1.940133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-2.59773" y3="-1.776162" z3="0.5622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-1.638822" y3="0.933454" z3="0.161315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.93998" y3="-0.044345" z3="0.822639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="4.330729" y3="-1.340888" z3="-1.084137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="2.5286" y3="1.294034" z3="0.253352">
                              <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="a13" x3="1.911814" y3="0.94401" z3="-0.951182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="1.769543" y3="1.512516" z3="1.410028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="0.528923" y3="0.813164" z3="-1.011153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="0.391813" y3="1.380502" z3="1.350556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-3.951341" y3="0.496569" z3="-0.435485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a18" x3="-2.491044" y3="0.456234" z3="-0.821434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="C" id="a21" x3="4.731183" y3="-1.241892" z3="0.149009">
                              <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>
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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>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                              <property dictRef="g:atomicType">
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                           </atom>
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                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="-6.345364" y3="-1.006574" z3="1.419906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="-6.672004" y3="2.408421" z3="-1.193859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                           <atom elementType="H" id="a38" x3="4.620261" y3="-4.6651" z3="-0.587282">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a39" x3="3.930753" y3="-2.912715" z3="-2.463852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C17H12N3O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">390.3289999999997</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/17C.3N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;8;9;10;3;4;5;6;7;1;2;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2926,1.4656,.3367;5.0486,-2.7771,.9624;4.6385,2.3241,1.4762;4.8099,1.7621,-.9992;-2.1287,.2028,-1.9664;-4.3224,-2.2682,1.9401;-2.5977,-1.7762,.5622;-1.6388,.9335,.1613;4.94,-.0443,.8226;4.3307,-1.3409,-1.0841;2.5286,1.294,.2534;-.249,1.0276,.1439;1.9118,.944,-.9512;1.7695,1.5125,1.41;.5289,.8132,-1.0112;.3918,1.3805,1.3506;-3.9513,.4966,-.4355;-2.491,.4562,-.8214;-4.5443,-.4239,.4471;-4.7251,1.5047,-1.0284;4.7312,-1.2419,.149;-5.908,-.2878,.7352;-6.0829,1.6211,-.7328;-6.6762,.7214,.1568;-3.7505,-1.5966,1.0453;4.5967,-3.5877,-.5169;4.2527,-2.6701,-1.4584;2.5119,.7755,-1.8366;2.2524,1.7943,2.3386;.0397,.5474,-1.9361;-.2016,1.5561,2.2429;-2.0674,1.0449,1.0701;5.0499,-.0851,1.8306;-4.2573,2.2022,-1.7175;-6.3454,-1.0066,1.4199;-6.672,2.4084,-1.1939;-7.7339,.8043,.3908;4.6203,-4.6651,-.5873;3.9308,-2.9127,-2.4639;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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8.824108 7.435511 9.300239 9.823344 3.203027 10.673531 11.127718 11.514400 8.546766 2.165598 1.083295 4.001199 6.930846 5.233703 7.694091 8.008093 5.262134 9.683194 11.149687 11.930877 12.570997 2.658532 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3297885 0.0714313 0.0649481</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="4.289485" y3="1.466995" z3="0.335987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="5.082826" y3="-2.772943" z3="0.953092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="4.634328" y3="2.326854" z3="1.47473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="4.804812" y3="1.763757" z3="-1.00063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-2.1319" y3="0.197992" z3="-1.964852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.342927" y3="-2.270621" z3="1.93671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-2.610643" y3="-1.780734" z3="0.567548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-1.64026" y3="0.920867" z3="0.165214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="4.940379" y3="-0.041323" z3="0.821983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="4.324683" y3="-1.3400" z3="-1.081568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="2.525982" y3="1.291796" z3="0.254539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="-0.25127" y3="1.019331" z3="0.146617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.909433" y3="0.937465" z3="-0.948932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="1.766773" y3="1.511492" z3="1.410794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="0.526959" y3="0.803076" z3="-1.008116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="0.389303" y3="1.376544" z3="1.352108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-3.953938" y3="0.495603" z3="-0.435025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a18" x3="-2.49369" y3="0.45012" z3="-0.819114">
                              <property dictRef="g:atomicType">
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                              <property dictRef="g:atomicType">
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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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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-6.080542" y3="1.628853" z3="-0.735241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                           </atom>
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                           </atom>
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                           </atom>
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                              <property dictRef="g:atomicType">
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                           </atom>
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                           </atom>
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                           </atom>
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                        <bondArray/>
                        <formula concise="C17H12N3O5S2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">390.3289999999997</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/17C.3N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;8;9;10;3;4;5;6;7;1;2;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2895,1.467,.336;5.0828,-2.7729,.9531;4.6343,2.3269,1.4747;4.8048,1.7638,-1.0006;-2.1319,.198,-1.9649;-4.3429,-2.2706,1.9367;-2.6106,-1.7807,.5675;-1.6403,.9209,.1652;4.9404,-.0413,.822;4.3247,-1.34,-1.0816;2.526,1.2918,.2545;-.2513,1.0193,.1466;1.9094,.9375,-.9489;1.7668,1.5115,1.4108;.527,.8031,-1.0081;.3893,1.3765,1.3521;-3.9539,.4956,-.435;-2.4937,.4501,-.8191;-4.5517,-.4207,.4485;-4.7232,1.5059,-1.0302;4.7372,-1.239,.1473;-5.9146,-.2778,.7365;-6.0805,1.6289,-.7352;-6.6781,.734,.1564;-3.7647,-1.5977,1.0467;4.6238,-3.5849,-.5233;4.2584,-2.6692,-1.4585;2.5096,.7671,-1.8339;2.2492,1.7962,2.3387;.0382,.5332,-1.9321;-.2041,1.5526,2.2443;-2.0693,1.0342,1.0735;5.054,-.0821,1.8295;-4.2524,2.2002,-1.7206;-6.3552,-.9936,1.4224;-6.666,2.4177,-1.1983;-7.7354,.8226,.3901;4.6591,-4.6618,-.5967;3.9283,-2.913,-2.4611;</scalar>
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</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3302468 0.0712339 0.0647956</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
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                              </property>
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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="4.8049" y3="1.763639" z3="-1.000266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-2.132899" y3="0.198784" z3="-1.966698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.344889" y3="-2.273266" z3="1.933599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="-2.611714" y3="-1.782535" z3="0.565812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-1.640572" y3="0.918408" z3="0.164332">
                              <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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                                 <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>
                              </property>
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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>
                              </property>
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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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                        <property dictRef="cml:molmass">
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<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;8;9;10;3;4;5;6;7;1;2;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2876,1.4667,.3353;5.0949,-2.7713,.9535;4.6313,2.3282,1.4731;4.8038,1.7619,-1.0013;-2.135,.2003,-1.9678;-4.3479,-2.2759,1.9292;-2.6148,-1.7846,.5616;-1.6418,.9169,.164;4.9385,-.0406,.8238;4.3253,-1.3415,-1.0791;2.5243,1.2909,.2531;-.2529,1.0169,.1449;1.9082,.9339,-.9498;1.7646,1.5126,1.4087;.5258,.7988,-1.0092;.3872,1.377,1.3498;-3.9558,.496,-.4359;-2.496,.4498,-.8212;-4.5539,-.421,.4467;-4.724,1.5092,-1.0275;4.7399,-1.2389,.149;-5.916,-.2755,.7373;-6.0805,1.6346,-.7299;-6.6783,.7393,.161;-3.7685,-1.6012,1.041;4.6362,-3.5851,-.522;4.265,-2.6709,-1.4564;2.5087,.762,-1.8342;2.2466,1.7997,2.3361;.0373,.5271,-1.9328;-.2066,1.555,2.2414;-2.0705,1.0296,1.0726;5.0512,-.0804,1.8315;-4.2527,2.2037,-1.7174;-6.3569,-.9919,1.4225;-6.6651,2.4256,-1.1904;-7.7349,.8299,.3974;4.6754,-4.6619,-.5955;3.9339,-2.916,-2.4583;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3303392 0.0711653 0.0647280</array>
                  </module>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">16 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 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007601573 -0.000062590 0.001483425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000331594 -0.002305321 0.017634933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011162737 -0.000891490 0.011794872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006936003 -0.003968151 -0.003519393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002116621 0.014658697 0.015265421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023023601 0.033148418 -0.054875870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017463834 0.006652028 -0.019861198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002832493 0.000028149 -0.003393109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000065849 -0.022704041 -0.006973291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003726885 -0.005256674 0.018979976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012205664 0.000415337 -0.004456063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037856804 -0.009828212 -0.011456562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005185348 0.001577225 -0.004677153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006164286 0.001789482 0.010325051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030432413 -0.003437573 -0.015907730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015942063 0.005513236 0.010027782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020016167 0.011747235 0.008989354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033688685 -0.011069547 -0.017711728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008443171 0.007020389 -0.006752268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005719279 0.006408304 -0.000793433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010642158 0.025972003 -0.017781873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015735465 0.009892860 -0.002820901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001509891 0.003561059 -0.001778165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000489396 -0.001408409 -0.000357777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028567331 -0.073196608 0.096590577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000747294 0.004017353 -0.021961035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001267499 -0.003609123 0.013818630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001314476 0.001246550 0.004146609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000967260 -0.000201020 -0.003054184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009068432 0.001473193 0.005751662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000670008 -0.000288067 -0.001291822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000871372 -0.002570515 -0.006042930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004284012 0.007749483 -0.010045628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001434273 -0.000577701 0.000750095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008362166 -0.000459944 -0.000061425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000820869 0.000035101 -0.000207303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000321357 -0.000044444 -0.000001844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001157574 -0.000599603 0.000686865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000347825 -0.000427071 -0.000462566</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.096590577</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016463273</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">-1991.91196442</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT44747.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2025-11-21T10:27:14.000</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="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">S 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 C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">1.233715 0.289436 -0.547463 -0.545163 -0.536821 -0.729499 -0.607471 -0.625087 -0.680091 -0.439142 -0.200016 0.314175 -0.087732 -0.095664 -0.098726 -0.123317 -0.011613 0.529322 0.097725 -0.115118 0.237964 -0.122804 -0.100042 -0.102189 0.404949 -0.311381 0.094886 0.139671 0.137342 0.140934 0.130282 0.295737 0.333798 0.105273 0.097048 0.101206 0.098240 0.165621 0.132016</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.594E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-29.4694639,11.7435688,17.7258951,-49.3250501,17.8721997,10.7608163</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H12N3O5S2)]</scalar>
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               </module>
            </module>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000000042 -0.000003530 -0.000006309</array>
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000000652 -0.000000831 0.000001571</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000000069 -0.000003194 0.000001229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000000517 0.000003466 -0.000002370</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000000700 -0.000000526 0.000004478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000000212 -0.000000330 0.000003357</array>
                     </property>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000000161 -0.000004133 0.000004793</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000801 0.000003228 0.000002129</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000354 0.000002235 0.000002782</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000030 -0.000000733 0.000000139</array>
                     </property>
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                     </property>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000000115 -0.000001223 0.000000102</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000000748 0.000007392 -0.000007602</array>
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                  </atom>
                  <atom elementType="S" id="a2" x3="5.09485188" y3="-2.77130709" z3="0.95353487"/>
                  <atom elementType="O" id="a3" x3="4.63129362" y3="2.32821828" z3="1.47310561"/>
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                  <atom elementType="C" id="a15" x3="0.52576079" y3="0.79877538" z3="-1.00915173"/>
                  <atom elementType="C" id="a16" x3="0.38716676" y3="1.3770009" z3="1.34981756"/>
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               <bondArray/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">390.3289999999997</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/17C.3N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;8;9;10;3;4;5;6;7;1;2;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2876,1.4667,.3353;5.0949,-2.7713,.9535;4.6313,2.3282,1.4731;4.8038,1.7619,-1.0013;-2.135,.2003,-1.9678;-4.3479,-2.2759,1.9292;-2.6148,-1.7846,.5616;-1.6418,.9169,.164;4.9385,-.0406,.8238;4.3253,-1.3415,-1.0791;2.5243,1.2909,.2531;-.2529,1.0169,.1449;1.9082,.9339,-.9498;1.7646,1.5126,1.4087;.5258,.7988,-1.0092;.3872,1.377,1.3498;-3.9558,.4961,-.4359;-2.496,.4498,-.8212;-4.5539,-.421,.4467;-4.724,1.5092,-1.0275;4.7399,-1.2389,.149;-5.916,-.2755,.7373;-6.0805,1.6346,-.7299;-6.6783,.7393,.161;-3.7685,-1.6012,1.041;4.6362,-3.5851,-.522;4.265,-2.6709,-1.4564;2.5087,.762,-1.8342;2.2466,1.7997,2.3361;.0373,.5271,-1.9328;-.2066,1.555,2.2414;-2.0705,1.0296,1.0726;5.0512,-.0804,1.8315;-4.2527,2.2037,-1.7174;-6.3569,-.9919,1.4225;-6.6651,2.4256,-1.1904;-7.7349,.8299,.3974;4.6754,-4.6619,-.5955;3.9339,-2.916,-2.4583;</scalar>
</formula>
</molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-SANTANA</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">SGERVASONI</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">NEW-compound opt 6-31G**</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#N</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Geom=AllCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Guess=TCheck</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">SCRF=Check</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Test</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GenChk</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">RB3LYP/6-31G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
               <atomArray>
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                     </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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                        <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>
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                  </atom>
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                  </atom>
                  <atom elementType="N" id="a8" x3="-1.641823" y3="0.916879" z3="0.164039">
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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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                  </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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                  </atom>
                  <atom elementType="C" id="a17" x3="-3.955849" y3="0.49605" z3="-0.435862">
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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>
                  <atom elementType="C" id="a19" x3="-4.553931" y3="-0.42102" z3="0.446736">
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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>
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
                  <atom elementType="C" id="a24" x3="-6.678316" y3="0.739254" z3="0.161006">
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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="a26" x3="4.636162" y3="-3.585132" z3="-0.521991">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C" id="a27" x3="4.264997" y3="-2.67091" z3="-1.456402">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a28" x3="2.508703" y3="0.761992" z3="-1.834156">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a29" x3="2.24656" y3="1.799664" z3="2.336091">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a30" x3="0.037336" y3="0.527125" z3="-1.932786">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a31" x3="-0.206605" y3="1.555015" z3="2.241377">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a32" x3="-2.070529" y3="1.029629" z3="1.072591">
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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>
                  <atom elementType="H" id="a35" x3="-6.356858" y3="-0.991872" z3="1.422508">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a36" x3="-6.665147" y3="2.425594" z3="-1.190376">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a37" x3="-7.734921" y3="0.829907" z3="0.397377">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a38" x3="4.675438" y3="-4.661856" z3="-0.595479">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H" id="a39" x3="3.933868" y3="-2.916022" z3="-2.458288">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C17H12N3O5S2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">390.3289999999997</scalar>
               </property>
            <formula convention="iupac:inchi" inline="InChI=1/17C.3N.5O.2S.12H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;8;9;10;3;4;5;6;7;1;2;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nS0S0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.2876,1.4667,.3353;5.0949,-2.7713,.9535;4.6313,2.3282,1.4731;4.8038,1.7619,-1.0013;-2.135,.2003,-1.9678;-4.3479,-2.2759,1.9292;-2.6148,-1.7846,.5616;-1.6418,.9169,.164;4.9385,-.0406,.8238;4.3253,-1.3415,-1.0791;2.5243,1.2909,.2531;-.2529,1.0169,.1449;1.9082,.9339,-.9498;1.7646,1.5126,1.4087;.5258,.7988,-1.0092;.3872,1.377,1.3498;-3.9558,.496,-.4359;-2.496,.4498,-.8212;-4.5539,-.421,.4467;-4.724,1.5092,-1.0275;4.7399,-1.2389,.149;-5.916,-.2755,.7373;-6.0805,1.6346,-.7299;-6.6783,.7393,.161;-3.7685,-1.6012,1.041;4.6362,-3.5851,-.522;4.265,-2.6709,-1.4564;2.5087,.762,-1.8342;2.2466,1.7997,2.3361;.0373,.5271,-1.9328;-.2066,1.555,2.2414;-2.0705,1.0296,1.0726;5.0512,-.0804,1.8315;-4.2527,2.2037,-1.7174;-6.3569,-.9919,1.4225;-6.6651,2.4256,-1.1904;-7.7349,.8299,.3974;4.6754,-4.6619,-.5955;3.9339,-2.916,-2.4583;</scalar>
</formula>
</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">NEW-compound opt 6-31G**</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant" dataType="xsd:string" dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge = -1 Multiplicity = 1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">1 1 1 1 2 2 5 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 17 19 19 20 20 22 22 23 23 24 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">3 4 9 11 21 26 18 25 25 12 18 32 21 33 21 27 13 14 15 16 15 28 16 29 30 31 18 19 20 22 25 23 34 24 35 24 36 37 27 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="41">1.468 1.4629 1.7129 1.774 1.7668 1.7464 1.2277 1.2569 1.2628 1.3927 1.3851 1.0109 1.3896 1.0148 1.3002 1.3832 1.3979 1.4006 1.4092 1.4111 1.3903 1.0827 1.3853 1.0839 1.0796 1.0859 1.5105 1.4063 1.4024 1.4003 1.5371 1.3945 1.0864 1.3939 1.0848 1.3974 1.086 1.0865 1.3589 1.0799 1.0833</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">3 3 3 4 4 9 21 12 12 18 1 1 21 21 1 1 13 8 8 15 11 11 15 11 11 16 12 12 13 12 12 14 18 18 19 5 5 8 17 17 22 17 17 23 2 2 9 19 19 24 20 20 24 22 22 23 6 6 7 2 2 27 10 10 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 1 1 1 1 1 2 8 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">4 9 11 9 11 11 26 18 32 32 21 33 33 27 13 14 14 15 16 16 15 28 28 16 29 29 13 30 30 14 31 31 19 20 20 8 17 17 22 25 25 23 34 34 9 10 10 24 35 35 24 36 36 23 37 37 7 19 19 27 38 38 26 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">120.4708 101.9123 109.0748 107.6991 109.1713 107.6844 88.0884 129.0131 115.2945 114.5424 124.4709 111.0967 117.6626 110.3262 120.2172 119.0284 120.7543 123.4503 117.3209 119.2211 119.9877 119.9322 120.0801 119.2599 120.4415 120.2939 119.962 119.3169 120.7211 120.8145 119.6628 119.522 123.4472 116.3469 120.1982 123.468 121.9181 113.8411 118.4356 121.7358 119.7708 120.5142 119.4837 120.0009 119.8722 115.1993 124.9129 121.4496 117.2396 121.308 119.6435 119.9124 120.4441 119.7448 120.1716 120.082 127.6943 116.7332 115.5673 109.8277 120.8343 129.3376 116.5578 118.8863 124.5558</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="92">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">3 3 4 4 11 11 3 3 4 4 9 9 26 26 21 21 18 18 32 32 12 12 32 32 1 1 33 33 27 27 21 21 1 1 14 14 1 1 13 13 8 8 16 16 8 8 15 15 11 11 28 28 11 11 29 29 19 19 20 20 18 18 20 20 18 18 19 19 17 17 25 25 17 17 22 22 17 17 34 34 19 19 35 35 20 20 36 36 2 2 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">9 9 9 9 9 9 11 11 11 11 11 11 21 21 26 26 12 12 12 12 18 18 18 18 21 21 21 21 21 21 27 27 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 25 25 25 25 23 23 23 23 24 24 24 24 24 24 24 24 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="92">21 33 21 33 21 33 13 14 13 14 13 14 9 10 27 38 15 16 15 16 5 17 5 17 2 10 2 10 2 9 26 39 15 28 15 28 16 29 16 29 13 30 13 30 14 31 14 31 12 30 12 30 12 31 12 31 5 8 5 8 22 25 22 25 23 34 23 34 24 35 24 35 6 7 6 7 24 36 24 36 23 37 23 37 22 37 22 37 10 39 10 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="92">172.1986 21.9177 -60.1155 149.6035 57.5014 -92.7795 157.6954 -22.4098 24.2007 -155.9045 -92.4587 87.4361 -178.5282 0.1059 -0.2044 179.5833 8.6296 -172.3926 175.5688 -5.4534 -9.8121 -179.8956 -176.8322 13.0843 -164.0897 17.4174 -15.5703 165.9368 0.0247 178.5804 -0.1987 179.9282 -179.9374 0.1277 0.1696 -179.7653 179.9836 0.7707 -0.1222 -179.3351 179.2225 -0.7925 0.2631 -179.7518 -179.2412 0.4593 -0.2185 179.482 -0.2401 179.7751 179.6947 -0.2901 0.1477 -179.5531 179.3618 -0.339 113.9308 -75.8133 -65.0563 105.1996 179.6324 -3.1394 -1.4178 175.8104 -179.7932 -0.206 1.1847 -179.2281 0.7641 -179.8367 -176.5201 2.8791 172.4421 -8.3213 -10.366 168.8707 -0.2573 179.7285 -179.8424 0.1435 0.1445 179.6918 -179.2302 0.3171 -0.4045 -179.9523 179.6097 0.0619 0.2759 -179.8591 -179.4884 0.3767</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="111">0.00195 0.00233 0.00340 0.00381 0.00528 0.00635 0.00796 0.00915 0.01204 0.01315 0.01438 0.01690 0.01731 0.01762 0.01825 0.01977 0.01999 0.02174 0.02230 0.02263 0.02317 0.02447 0.02544 0.02665 0.02788 0.02826 0.02832 0.02982 0.03214 0.03899 0.04059 0.04647 0.04931 0.09238 0.09945 0.10359 0.11015 0.11160 0.11266 0.11446 0.11511 0.11668 0.11881 0.12250 0.12420 0.12554 0.12624 0.13316 0.14723 0.15782 0.16655 0.17094 0.17470 0.17945 0.18366 0.18466 0.18640 0.18843 0.18933 0.19230 0.19618 0.20275 0.20400 0.20943 0.22396 0.22547 0.22694 0.23214 0.24601 0.26183 0.27203 0.28143 0.28657 0.29399 0.30888 0.33726 0.35112 0.35618 0.35934 0.36042 0.36120 0.36536 0.36782 0.36903 0.37018 0.37164 0.37402 0.37853 0.38370 0.40138 0.41145 0.41480 0.43007 0.44994 0.45516 0.45764 0.46029 0.46665 0.46742 0.46997 0.50003 0.50335 0.51006 0.51808 0.56741 0.57945 0.58189 0.59197 0.60571 0.75304 0.79880</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 74.71 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">0.00002435 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="198">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="198">2.77406 2.76451 3.23698 3.35233 3.33876 3.30020 2.32003 2.37523 2.38638 2.63176 2.61753 1.91037 2.62595 1.91761 2.45697 2.61394 2.64156 2.64671 2.66292 2.66655 2.62721 2.04606 2.61783 2.04827 2.04008 2.05201 2.85447 2.65754 2.65011 2.64627 2.90470 2.63518 2.05305 2.63414 2.05006 2.64075 2.05225 2.05321 2.56801 2.04080 2.04711 2.10261 1.77870 1.90371 1.87970 1.90540 1.87945 1.53743 2.25170 2.01227 1.99914 2.17243 1.93900 2.05360 1.92555 2.09819 2.07744 2.10756 2.15461 2.04764 2.08080 2.09418 2.09321 2.09579 2.08148 2.10210 2.09953 2.09373 2.08247 2.10698 2.10861 2.08851 2.08605 2.15456 2.03064 2.09785 2.15492 2.12787 1.98690 2.06709 2.12469 2.09039 2.10337 2.08538 2.09441 2.09217 2.01061 2.18014 2.11969 2.04622 2.11722 2.08817 2.09287 2.10215 2.08994 2.09739 2.09583 2.22869 2.03738 2.01703 1.91686 2.10896 2.25737 2.03432 2.07496 2.17391 3.00543 0.38254 -1.04921 2.61107 1.00359 -1.61931 2.75230 -0.39112 0.42238 -2.72105 -1.61371 1.52605 -3.11591 0.00185 -0.00357 3.13432 0.15061 -3.00882 3.06425 -0.09518 -0.17125 -3.13977 -3.08630 0.22836 -2.86391 0.30399 -0.27175 2.89614 0.00043 3.11682 -0.00347 3.14034 -3.14050 0.00223 0.00296 -3.13750 3.14131 0.01345 -0.00213 -3.12999 3.12802 -0.01383 0.00459 -3.13726 -3.12835 0.00802 -0.00381 3.13255 -0.00419 3.13767 3.13626 -0.00506 0.00258 -3.13379 3.13045 -0.00592 1.98847 -1.32319 -1.13545 1.83608 3.13518 -0.05479 -0.02475 3.06847 -3.13798 -0.00359 0.02068 -3.12812 0.01334 -3.13874 -3.08086 0.05025 3.00968 -0.14523 -0.18092 2.94735 -0.00449 3.13685 -3.13884 0.00250 0.00252 3.13621 -3.12816 0.00553 -0.00706 -3.14076 3.13478 0.00108 0.00482 -3.13913 -3.13266 0.00657</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="198">-0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00002 0.00002 0.00003 0.00003 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00005 -0.00005 -0.00005 -0.00005 0.00001 0.00002 0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00003 0.00003 0.00004 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="198">2.77406 2.76451 3.23698 3.35233 3.33876 3.30020 2.32003 2.37523 2.38638 2.63176 2.61753 1.91037 2.62595 1.91761 2.45697 2.61394 2.64156 2.64671 2.66292 2.66655 2.62721 2.04606 2.61783 2.04827 2.04008 2.05201 2.85447 2.65753 2.65011 2.64627 2.90470 2.63518 2.05305 2.63414 2.05006 2.64075 2.05225 2.05321 2.56800 2.04080 2.04711 2.10261 1.77870 1.90372 1.87970 1.90540 1.87945 1.53743 2.25170 2.01227 1.99914 2.17243 1.93900 2.05360 1.92556 2.09819 2.07744 2.10756 2.15461 2.04764 2.08080 2.09418 2.09321 2.09579 2.08148 2.10210 2.09952 2.09373 2.08247 2.10698 2.10861 2.08851 2.08605 2.15456 2.03064 2.09785 2.15492 2.12787 1.98690 2.06709 2.12469 2.09040 2.10337 2.08538 2.09441 2.09216 2.01061 2.18014 2.11970 2.04621 2.11723 2.08817 2.09287 2.10215 2.08994 2.09739 2.09583 2.22869 2.03738 2.01703 1.91686 2.10896 2.25737 2.03432 2.07496 2.17391 3.00544 0.38254 -1.04921 2.61108 1.00359 -1.61930 2.75231 -0.39112 0.42239 -2.72104 -1.61370 1.52606 -3.11591 0.00185 -0.00357 3.13432 0.15064 -3.00880 3.06428 -0.09515 -0.17125 -3.13977 -3.08631 0.22836 -2.86391 0.30399 -0.27176 2.89614 0.00043 3.11682 -0.00347 3.14034 -3.14050 0.00222 0.00296 -3.13750 3.14131 0.01345 -0.00213 -3.12999 3.12802 -0.01383 0.00459 -3.13726 -3.12835 0.00802 -0.00381 3.13255 -0.00419 3.13767 3.13627 -0.00506 0.00258 -3.13379 3.13045 -0.00592 1.98842 -1.32325 -1.13550 1.83603 3.13518 -0.05477 -0.02474 3.06849 -3.13799 -0.00360 0.02068 -3.12812 0.01333 -3.13874 -3.08087 0.05024 3.00971 -0.14520 -0.18088 2.94740 -0.00449 3.13685 -3.13884 0.00250 0.00252 3.13622 -3.12816 0.00553 -0.00706 -3.14076 3.13478 0.00108 0.00482 -3.13913 -3.13266 0.00657</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000001 0.000000 0.000129 0.000024</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000015 0.000010 0.000060 0.000040</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.137977e-11</scalar>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d,p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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="780">0.000000 4.358243 0.000000 1.467971 5.146844 0.000000 1.462917 4.945271 2.544225 0.000000 6.939568 8.344799 7.883555 7.177692 0.000000 9.545613 9.505938 10.101068 10.423272 5.120116 0.000000 7.633109 7.782388 8.381616 8.369876 3.250826 2.261770 0.000000 5.957309 7.720674 6.561823 6.604387 2.302495 4.542288 2.898710 0.000000 1.712934 2.738277 2.475309 2.568645 7.608300 9.615430 7.756478 6.682312 0.000000 3.144482 2.601558 4.480413 3.141000 6.700939 9.227536 7.145118 6.500175 2.385267 0.000000 1.773979 4.857985 2.646512 2.644166 5.275457 7.921971 5.996937 4.183782 2.815547 3.456591 0.000000 4.566666 6.603205 5.228660 5.238200 2.944950 5.549325 3.687842 1.392668 5.341346 5.293377 2.792720 0.000000 2.756270 5.244661 3.902555 3.012108 4.233393 7.598019 5.489210 3.720663 3.643981 3.322180 1.397854 2.423921 0.000000 2.742242 5.445177 2.981202 3.886769 5.322522 7.210106 5.546850 3.675244 3.581711 4.570811 1.400578 2.431642 2.432671 0.000000 4.050316 6.121619 5.035494 4.385108 2.890807 6.468387 4.359331 2.467538 4.851491 4.361446 2.414432 1.409157 1.390262 2.808924 0.000000 4.031194 6.287114 4.351164 5.018203 4.330422 6.008331 4.430416 2.394699 4.795962 5.366447 2.403605 1.411078 2.792486 1.385298 2.432753 0.000000 8.336132 9.722203 8.985544 8.868670 2.397892 3.664818 2.827472 2.427281 8.999168 8.506931 6.564923 3.784247 5.902755 6.095795 4.528259 4.777709 0.000000 6.956245 8.434883 7.719544 7.418999 1.227708 4.292296 2.630354 1.385140 7.630196 7.057351 5.202411 2.507348 4.432602 4.924911 3.047688 3.726401 1.510521 0.000000 9.041474 9.943827 9.642619 9.717445 3.473829 2.383422 2.373356 3.217182 9.507579 9.056285 7.284838 4.545067 6.748694 6.677387 5.423170 5.335061 1.406307 2.569244 0.000000 9.114133 10.892982 9.718276 9.531147 3.049620 4.817784 4.221757 3.357141 9.959603 9.487825 7.363731 4.648414 6.657494 6.930808 5.297620 5.638531 1.402378 2.475596 2.434819 0.000000 2.749461 1.766793 3.806534 3.214328 7.335930 9.318368 7.386382 6.735997 1.389593 1.300174 3.364486 5.478695 3.734583 4.243856 4.822044 5.218346 8.886370 7.493435 9.334467 9.924755 0.000000 10.359109 11.292275 10.888865 11.049382 4.673413 2.807314 3.634076 4.474321 10.857482 10.455669 8.598077 5.838900 8.094910 7.914534 6.760273 6.544965 2.411253 3.827757 1.400348 2.778730 10.715539 0.000000 10.424061 12.129948 10.958000 10.888455 4.376860 5.036385 5.036907 4.584379 11.253473 10.828705 8.667583 5.925250 8.022385 8.132281 6.664817 6.798744 2.428402 3.776330 2.817935 1.394478 11.229909 2.414269 0.000000 10.991388 12.310956 11.495812 11.586003 5.046204 4.201007 4.800268 5.039626 11.661859 11.267081 9.219551 6.431451 8.660221 8.569529 7.298735 7.193125 2.797719 4.305804 2.437394 2.413505 11.588279 1.393927 1.397426 0.000000 8.649323 8.940734 9.283532 9.432167 3.868708 1.256918 1.262817 3.410641 8.848504 8.370940 6.970224 4.474019 6.528012 6.359707 5.329523 5.121983 2.571856 3.048551 1.537102 3.855679 8.562709 2.541889 4.353360 3.836489 0.000000 5.135872 1.746391 6.240845 5.371057 7.891056 9.404033 7.549310 7.755761 3.803489 2.332572 5.369968 6.747284 5.295937 6.161213 6.029210 6.795615 9.512419 8.199928 9.767694 10.668662 2.442457 11.130516 11.922112 12.131950 8.776002 0.000000 4.508920 2.550791 5.805813 4.488539 7.033170 9.262849 7.224190 7.098491 3.545665 1.383239 4.652796 6.047735 4.336612 5.653556 5.120609 6.268813 8.868677 7.473562 9.298248 9.922659 2.203006 10.686624 11.229224 11.575894 8.480517 1.358930 0.000000 2.892692 5.190722 4.230418 2.638348 4.679443 8.390743 6.202775 4.609082 3.689591 2.880078 2.153296 3.407057 1.082727 3.410738 2.148032 3.875156 6.619394 5.115757 7.515502 7.315775 3.593672 8.869357 8.703783 9.401197 7.297587 5.014514 3.874543 0.000000 2.877454 5.560397 2.590573 4.204628 6.346613 7.762888 6.295104 4.540555 3.594474 5.084438 2.162116 3.414852 3.414832 1.083896 3.892760 2.146794 6.917587 5.855179 7.399174 7.745105 4.498131 8.572672 8.875150 9.247101 7.030243 6.547890 6.200252 4.305397 0.000000 4.908333 6.692456 5.995705 5.011128 2.197046 6.480907 4.312699 2.714436 5.651815 4.754709 3.397982 2.154281 2.152151 3.888421 1.079561 3.408835 4.264654 2.767588 5.257456 4.945105 5.437495 6.573935 6.332598 7.037681 5.278037 6.328523 5.322357 2.484460 4.972257 0.000000 4.882480 6.962833 4.959168 5.971740 4.824022 5.650086 4.446793 2.604304 5.570275 6.320877 3.388294 2.164921 3.878349 2.140247 3.416752 1.085878 4.727138 3.980277 5.101440 5.576244 6.054082 6.181492 6.583167 6.846638 4.908128 7.583515 7.178247 4.961023 2.467153 4.305775 0.000000 6.415624 8.111965 6.838214 7.217576 3.152143 4.104460 2.911552 1.010924 7.094672 7.152530 4.674596 2.040732 4.464215 3.879960 3.335816 2.497557 2.472764 2.025791 2.943359 3.417796 7.237467 4.074788 4.437936 4.706060 3.131336 8.295687 7.760714 5.430485 4.563622 3.705118 2.261925 0.000000 2.283679 2.830813 2.471115 3.388222 8.133555 9.652558 7.955094 6.969310 1.014757 3.254033 3.279818 5.672885 4.317773 3.676743 5.414956 4.910102 9.305897 8.017404 9.710384 10.307990 2.066402 11.023391 11.550644 11.876167 8.984700 4.241941 4.258989 4.539933 3.413977 6.299019 5.521494 7.247539 0.000000 8.814418 10.920725 9.440375 9.095525 2.925934 5.777023 4.876810 3.465933 9.796645 9.303697 7.116441 4.568996 6.337047 6.815992 5.030852 5.623167 2.155626 2.639179 3.415209 1.086426 9.808258 3.865144 2.154049 3.399515 4.724454 10.674847 9.817428 6.914415 7.670390 4.611076 5.697716 3.731575 10.216400 0.000000 10.978645 11.598620 11.478895 11.748104 5.544360 2.437491 3.920822 5.240098 11.351192 10.976743 9.244062 6.551778 8.811762 8.498820 7.515971 7.148336 3.381168 4.692413 2.128039 3.863246 11.172298 1.084847 3.407028 2.165991 2.686287 11.460914 11.132434 9.606251 9.090991 7.379097 6.706921 4.752002 11.451684 4.949591 0.000000 11.099988 13.034635 11.606601 11.489685 5.106711 6.099620 6.099210 5.417052 12.032650 11.618669 9.371037 6.699605 8.705434 8.868398 7.374858 7.568835 3.410679 4.628318 3.903919 2.152760 12.053912 3.401969 1.086005 2.161053 5.439117 12.817767 12.062884 9.345670 9.604493 7.005615 7.365297 5.308507 12.356542 2.479271 4.312920 0.000000 12.039521 13.337208 12.503016 12.650855 6.111446 4.844006 5.751385 6.098185 12.710483 12.342774 10.270542 7.488633 9.737289 9.577518 8.379628 8.196021 3.884216 5.392151 3.418473 3.399666 12.647611 2.155435 2.157634 1.086510 4.696427 13.167441 12.636861 10.484092 10.214157 8.119687 7.784707 5.707989 12.898434 4.299474 2.503763 2.492307 0.000000 6.210929 2.479824 7.289865 6.437811 8.479756 9.668894 7.922410 8.462088 4.841475 3.373613 6.386151 7.555418 6.252697 7.114343 6.870913 7.657757 10.056271 8.809679 10.210394 11.252469 3.503537 11.541043 12.464140 12.595714 9.129448 1.079944 2.207605 5.970527 7.499653 7.087024 8.398308 8.982402 5.198155 11.318446 11.800535 13.386363 13.607433 0.000000 5.209355 3.606849 6.591230 4.976176 6.839833 9.394018 7.299607 7.256449 4.477700 2.129451 5.199697 6.306593 4.604473 6.266744 5.245466 6.746170 8.830633 7.439937 9.311655 9.827929 3.203120 10.686672 11.134807 11.525632 8.561602 2.165681 1.083283 3.993548 6.933309 5.226316 7.695488 8.005502 5.262251 9.684065 11.165212 11.936481 12.583618 2.658556 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3303392 0.0711653 0.0647280</array>
                  </module>
               </module>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">2</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1991.91196442</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=111111111111111111111111111111111111111</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   120 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">117 vectors produced by pass  0 Test12= 3.84D-14 1.00D-09 XBig12= 3.63D+02 7.52D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   117 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">117 vectors produced by pass  1 Test12= 3.84D-14 1.00D-09 XBig12= 6.04D+01 1.27D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">117 vectors produced by pass  2 Test12= 3.84D-14 1.00D-09 XBig12= 5.98D-01 6.52D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">117 vectors produced by pass  3 Test12= 3.84D-14 1.00D-09 XBig12= 2.69D-03 5.33D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">117 vectors produced by pass  4 Test12= 3.84D-14 1.00D-09 XBig12= 9.13D-06 2.57D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">113 vectors produced by pass  5 Test12= 3.84D-14 1.00D-09 XBig12= 1.12D-08 7.40D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">40 vectors produced by pass  6 Test12= 3.84D-14 1.00D-09 XBig12= 1.30D-11 2.77D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  7 Test12= 3.84D-14 1.00D-09 XBig12= 1.40D-14 9.91D-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   741 with   120 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      328.60 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">PT11328S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2025-11-21T10:33:21.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="99">-19.06270 -19.06025 -14.39694 -14.37682 -14.34084 -10.30263 -10.30176 -10.25508 -10.24892 -10.22939 -10.22533 -10.22051 -10.21683 -10.21409 -10.20619 -10.19852 -10.19798 -10.19287 -10.19047 -10.18896 -10.18476 -10.18211 -8.15687 -7.98398 -6.12234 -6.12107 -6.11953 -5.94813 -5.94453 -5.94052 -1.12770 -1.04279 -1.01765 -0.99378 -0.99350 -0.94782 -0.92743 -0.90643 -0.87071 -0.85122 -0.80587 -0.78405 -0.76631 -0.75307 -0.74306 -0.74102 -0.69136 -0.64852 -0.63556 -0.61842 -0.61239 -0.60413 -0.58068 -0.57208 -0.54910 -0.54507 -0.53065 -0.51939 -0.50534 -0.49444 -0.47647 -0.46602 -0.46098 -0.45743 -0.45227 -0.44777 -0.43920 -0.43771 -0.42842 -0.42561 -0.42382 -0.42068 -0.40743 -0.40634 -0.38513 -0.38135 -0.37125 -0.37052 -0.36372 -0.35870 -0.35576 -0.34797 -0.34612 -0.34041 -0.33364 -0.32903 -0.31887 -0.31386 -0.28960 -0.28760 -0.26949 -0.26747 -0.24649 -0.24464 -0.23868 -0.22805 -0.21948 -0.21517 -0.20391</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="369">-0.04612 -0.02119 -0.01784 -0.01536 -0.00517 0.00125 0.03056 0.04349 0.05066 0.07742 0.08478 0.09649 0.10194 0.10828 0.11046 0.11390 0.12519 0.13324 0.13794 0.15659 0.15780 0.16151 0.17152 0.17890 0.18137 0.18732 0.19419 0.20491 0.21571 0.22619 0.24027 0.24554 0.26025 0.27942 0.28737 0.29320 0.30288 0.30649 0.31169 0.31954 0.32711 0.32917 0.34049 0.35035 0.35509 0.35930 0.36889 0.37257 0.38643 0.39680 0.40048 0.41436 0.43687 0.44317 0.45285 0.48703 0.49834 0.50389 0.51245 0.51779 0.52467 0.52896 0.53349 0.54683 0.55239 0.55636 0.56264 0.56528 0.56696 0.56876 0.57312 0.57640 0.58245 0.58753 0.59402 0.59654 0.60452 0.60967 0.61064 0.61424 0.62495 0.62574 0.63714 0.63778 0.63988 0.65067 0.65492 0.66323 0.68885 0.69521 0.70328 0.71422 0.72416 0.72902 0.73617 0.74560 0.75031 0.76323 0.77556 0.77801 0.78188 0.79147 0.79236 0.80080 0.80330 0.81133 0.81461 0.81820 0.82040 0.82334 0.82718 0.83235 0.83926 0.84223 0.85111 0.85360 0.87490 0.87669 0.88524 0.89026 0.89655 0.90355 0.91145 0.92083 0.92264 0.93383 0.94455 0.95139 0.95726 0.96241 0.96507 0.98620 0.98918 1.00054 1.01279 1.02338 1.03138 1.03565 1.03975 1.04203 1.04937 1.05410 1.06614 1.08226 1.08871 1.09633 1.10882 1.12599 1.13391 1.14434 1.14534 1.15504 1.16194 1.17016 1.17649 1.20318 1.20878 1.22775 1.24309 1.25107 1.26004 1.27902 1.28841 1.29261 1.29373 1.30698 1.32887 1.33762 1.34871 1.34956 1.35743 1.37029 1.37138 1.38391 1.38596 1.39624 1.39698 1.40184 1.41485 1.42088 1.42622 1.43415 1.44175 1.45951 1.47187 1.50490 1.52713 1.54527 1.56363 1.56937 1.59092 1.59979 1.63023 1.65040 1.67935 1.68300 1.69896 1.70726 1.72363 1.74319 1.75557 1.76434 1.76885 1.77595 1.78631 1.79096 1.79361 1.80832 1.81624 1.82272 1.83131 1.84111 1.84787 1.85279 1.85609 1.86559 1.87781 1.88387 1.89437 1.90399 1.91076 1.91879 1.92349 1.93360 1.93790 1.94244 1.95065 1.96200 1.96784 1.97196 1.97418 1.97743 1.99075 2.00289 2.01363 2.02866 2.03142 2.05310 2.06037 2.06463 2.06900 2.07869 2.08910 2.09565 2.10269 2.11412 2.11973 2.13714 2.13880 2.14880 2.15271 2.18848 2.19832 2.22540 2.24084 2.25083 2.25801 2.28472 2.28746 2.30055 2.31086 2.33261 2.33894 2.34916 2.36958 2.37172 2.38050 2.38777 2.39908 2.40022 2.41722 2.43190 2.43466 2.44339 2.44972 2.45990 2.46675 2.47103 2.48464 2.49337 2.50111 2.51174 2.52145 2.53772 2.54479 2.55264 2.55837 2.57041 2.57589 2.58365 2.58889 2.58986 2.59776 2.62286 2.63538 2.65246 2.66261 2.66684 2.67859 2.68453 2.70971 2.72252 2.72438 2.73783 2.75050 2.76297 2.77149 2.77785 2.79733 2.80278 2.81955 2.84663 2.85161 2.90211 2.91482 2.94828 2.96916 2.98650 2.99792 3.03439 3.04794 3.06608 3.11093 3.12706 3.14268 3.16113 3.19027 3.22859 3.24334 3.24746 3.25021 3.28222 3.34734 3.35560 3.36049 3.36757 3.47879 3.51094 3.57116 3.61169 3.76635 3.81593 3.85530 3.93179 3.93403 3.98465 4.03082 4.09288 4.11189 4.12484 4.13743 4.14707 4.15621 4.16802 4.18559 4.20059 4.25172 4.25697 4.36547 4.37380 4.38032 4.42533 4.46750 4.49006 4.51517 4.52973 4.61608 4.81429 4.85177</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="39">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">S 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 C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">1.219663 0.248270 -0.566704 -0.549158 -0.542338 -0.645568 -0.646917 -0.587675 -0.667935 -0.460732 -0.196152 0.322713 -0.083115 -0.086607 -0.103914 -0.138580 -0.055212 0.541255 0.044789 -0.107523 0.287157 -0.141067 -0.104811 -0.095362 0.475625 -0.311329 0.101236 0.137275 0.139380 0.134566 0.126364 0.290608 0.333698 0.102760 0.092709 0.102889 0.099175 0.161198 0.129372</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">S S O O O O O N N N C 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="27">1.219663 0.248270 -0.566704 -0.549158 -0.542338 -0.645568 -0.646917 -0.297067 -0.334237 -0.460732 -0.196152 0.322713 0.054160 0.052773 0.030652 -0.012216 -0.055212 0.541255 0.044789 -0.004764 0.287157 -0.048358 -0.001922 0.003813 0.475625 -0.150131 0.230607</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">417.516 -12.928 278.911 6.336 -18.744 289.384</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">449.235 -6.440 339.462 2.638 -25.581 398.616</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq" dataType="xsd:double" dictRef="g:1716.lowfreq" size="9">-0.0011 0.0024 0.0025 1.4594 4.7890 12.6295 14.2278 15.6314 23.5181</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">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</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="cc:irrep" size="111">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>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="111">14.1639 15.4974 23.4446 37.5943 38.9204 52.5636 66.3929 86.1890 105.4828 109.9856 122.9322 138.9537 161.2492 186.1572 205.5189 236.1870 249.5147 255.2647 280.5537 301.4072 309.3893 363.0526 364.9642 368.6356 400.0342 413.0903 421.1259 433.2846 435.2202 497.8624 517.1463 527.6739 537.7428 548.8751 572.6956 578.6914 590.2018 609.7568 638.3885 656.5424 673.5176 705.8470 711.9442 715.4427 720.8808 731.0441 736.3164 781.9720 789.3538 811.0707 825.2901 828.9745 834.4921 853.1977 857.0392 874.1212 897.8801 901.4004 904.6513 968.9008 970.7710 985.4687 1002.7345 1021.3976 1054.7142 1080.4156 1085.2671 1091.5802 1119.9928 1124.7657 1143.9384 1147.4213 1170.8808 1177.2561 1208.1044 1237.8109 1251.9703 1285.2964 1293.3785 1308.2912 1331.3339 1339.3336 1345.0801 1362.5264 1383.4115 1438.0222 1442.3806 1475.8110 1507.1004 1531.7652 1532.1748 1541.4508 1579.8798 1618.0114 1626.1352 1642.8675 1646.2340 1700.7586 1746.7246 3179.8672 3187.4923 3196.4951 3202.6573 3213.9525 3227.7829 3234.6531 3238.9326 3273.0879 3284.7495 3594.1200 3621.4905</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">10.5853 8.4855 9.8560 7.3687 5.6825 6.7379 5.3448 7.8671 6.4219 7.2986 8.7641 7.0285 8.7592 8.6791 6.3366 6.7025 7.2107 9.0806 8.0487 8.7690 9.4556 8.2836 6.9562 7.9816 8.5377 1.3113 3.0769 4.6090 4.8794 5.3499 5.9909 4.3568 5.3941 4.1097 4.4393 1.4144 9.6465 4.5066 7.0722 6.3252 6.7533 4.4018 1.3465 3.7143 7.2351 4.4816 8.5568 2.6796 3.9000 3.1118 6.8696 8.6100 1.3430 2.0289 2.7817 4.6633 1.3111 1.7129 4.1895 1.3693 1.2834 1.3022 1.2774 3.8177 2.3057 3.9168 1.5106 4.1558 2.2626 4.1198 1.9540 1.5583 1.9778 1.1680 1.2149 2.6005 2.1869 2.0042 2.6627 9.6408 1.3715 1.9659 7.9413 7.7672 12.2995 1.8521 2.2811 2.2258 2.6317 3.6499 2.9457 2.2794 6.2164 6.3677 4.8554 5.2966 5.6384 12.0958 8.2768 1.0857 1.0903 1.0902 1.0954 1.0929 1.0933 1.0917 1.0910 1.0926 1.0989 1.0775 1.0774</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0013 0.0012 0.0032 0.0061 0.0051 0.0110 0.0139 0.0344 0.0421 0.0520 0.0780 0.0800 0.1342 0.1772 0.1577 0.2203 0.2645 0.3486 0.3733 0.4694 0.5333 0.6433 0.5459 0.6390 0.8050 0.1318 0.3215 0.5098 0.5445 0.7813 0.9440 0.7147 0.9190 0.7295 0.8579 0.2791 1.9798 0.9872 1.6981 1.6064 1.8050 1.2921 0.4021 1.1201 2.2152 1.4111 2.7333 0.9654 1.4317 1.2061 2.7567 3.4861 0.5510 0.8702 1.2038 2.0993 0.6228 0.8200 2.0201 0.7574 0.7126 0.7451 0.7567 2.3466 1.5112 2.6938 1.0483 2.9175 1.6722 3.0708 1.5065 1.2088 1.5976 0.9538 1.0447 2.3476 2.0196 1.9507 2.6244 9.7224 1.4323 2.0777 8.4652 8.4958 13.8689 2.2565 2.7961 2.8563 3.5219 5.0456 4.0744 3.1910 9.1419 9.8218 7.5647 8.4227 9.0031 20.6144 14.8785 6.4680 6.5269 6.5630 6.6199 6.6514 6.7114 6.7299 6.7437 6.8963 6.9860 8.2007 8.3250</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="111">7.8132 12.7286 1.7323 1.9019 3.5623 1.6666 0.9004 4.9620 1.3715 9.3870 5.5896 3.9572 6.5078 1.6317 50.6209 9.7785 2.6408 4.2191 2.5129 11.1695 0.5328 11.3910 34.3432 8.0957 19.1030 170.0902 5.8965 2.9989 1.0268 19.5513 78.4663 65.2576 61.3242 195.9797 97.4884 113.0393 23.7432 34.9014 11.7561 137.9022 39.3495 38.6451 28.7028 4.6268 6.9016 63.9154 78.2448 105.4384 295.8622 1.6864 31.3965 50.4503 7.0442 68.7145 5.7340 7.7299 1.9987 8.8681 27.6090 1.7211 0.9773 0.5695 0.9928 12.1647 23.8221 198.8076 12.6291 49.4554 62.3663 674.7445 236.4135 67.0445 5.3675 8.1014 23.6333 40.4973 144.0536 260.1979 1.3495 247.8664 70.2382 6.7946 6.0548 347.9479 490.3137 221.9041 297.1959 5.0464 5.7113 108.1170 71.6225 1050.6098 170.2729 40.3876 196.8100 190.8580 20.2019 736.5967 297.6864 0.9389 25.1783 10.5870 38.8416 22.1278 1.8582 11.2209 0.8748 7.8294 4.8797 132.9013 52.4731</array>
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               <property>
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