<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-ENVY</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">SGERVASONI</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">NEW-compoundopt 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">27-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">47</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">47</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="2.1190" y3="-0.1790" z3="-2.0850"/>
                  <atom elementType="O" id="a2" x3="1.2810" y3="-0.7810" z3="2.1980"/>
                  <atom elementType="O" id="a3" x3="4.8890" y3="2.0960" z3="1.0220"/>
                  <atom elementType="O" id="a4" x3="5.0090" y3="-0.0910" z3="1.6530"/>
                  <atom elementType="O" id="a5" x3="-1.3560" y3="-2.1980" z3="1.3260"/>
                  <atom elementType="O" id="a6" x3="-3.4630" y3="-0.6710" z3="0.4190"/>
                  <atom elementType="N" id="a7" x3="2.7700" y3="-0.7110" z3="0.3680"/>
                  <atom elementType="N" id="a8" x3="-0.1460" y3="-1.5750" z3="-0.5530"/>
                  <atom elementType="C" id="a9" x3="2.4070" y3="-1.4770" z3="-0.8280"/>
                  <atom elementType="C" id="a10" x3="3.3930" y3="0.9240" z3="-1.2940"/>
                  <atom elementType="C" id="a11" x3="3.2180" y3="0.6580" z3="0.2170"/>
                  <atom elementType="C" id="a12" x3="1.1770" y3="-1.9760" z3="-0.0550"/>
                  <atom elementType="C" id="a13" x3="1.6970" y3="-1.1110" z3="1.1100"/>
                  <atom elementType="C" id="a14" x3="4.7680" y3="0.5360" z3="-1.8540"/>
                  <atom elementType="C" id="a15" x3="3.0770" y3="2.3800" z3="-1.6430"/>
                  <atom elementType="C" id="a16" x3="4.4570" y3="0.8110" z3="1.0410"/>
                  <atom elementType="C" id="a17" x3="-1.3150" y3="-1.7230" z3="0.1930"/>
                  <atom elementType="C" id="a18" x3="-2.5570" y3="-1.2130" z3="-0.5280"/>
                  <atom elementType="C" id="a19" x3="-3.2600" y3="-2.3090" z3="-1.3340"/>
                  <atom elementType="C" id="a20" x3="-3.7940" y3="-3.4520" z3="-0.4790"/>
                  <atom elementType="C" id="a21" x3="-3.7610" y3="0.6630" z3="0.3020"/>
                  <atom elementType="C" id="a22" x3="-2.7440" y3="1.6040" z3="0.3970"/>
                  <atom elementType="C" id="a23" x3="-5.0770" y3="1.0570" z3="0.0900"/>
                  <atom elementType="C" id="a24" x3="-3.0460" y3="2.9610" z3="0.2790"/>
                  <atom elementType="C" id="a25" x3="-5.3790" y3="2.4130" z3="-0.0280"/>
                  <atom elementType="C" id="a26" x3="-4.3640" y3="3.3650" z3="0.0660"/>
                  <atom elementType="H" id="a27" x3="3.1500" y3="-2.2360" z3="-1.0880"/>
                  <atom elementType="H" id="a28" x3="2.4430" y3="1.3020" z3="0.6550"/>
                  <atom elementType="H" id="a29" x3="1.2100" y3="-3.0490" z3="0.1690"/>
                  <atom elementType="H" id="a30" x3="5.0480" y3="-0.4910" z3="-1.5910"/>
                  <atom elementType="H" id="a31" x3="4.7940" y3="0.6200" z3="-2.9470"/>
                  <atom elementType="H" id="a32" x3="5.5540" y3="1.1960" z3="-1.4700"/>
                  <atom elementType="H" id="a33" x3="3.1090" y3="2.5490" z3="-2.7260"/>
                  <atom elementType="H" id="a34" x3="2.0840" y3="2.6780" z3="-1.2880"/>
                  <atom elementType="H" id="a35" x3="3.8040" y3="3.0630" z3="-1.1900"/>
                  <atom elementType="H" id="a36" x3="-0.2250" y3="-1.1800" z3="-1.4870"/>
                  <atom elementType="H" id="a37" x3="-2.2430" y3="-0.4440" z3="-1.2490"/>
                  <atom elementType="H" id="a38" x3="-4.1070" y3="-1.8670" z3="-1.8720"/>
                  <atom elementType="H" id="a39" x3="-2.5720" y3="-2.7190" z3="-2.0830"/>
                  <atom elementType="H" id="a40" x3="-4.3240" y3="-4.1730" z3="-1.1100"/>
                  <atom elementType="H" id="a41" x3="-2.9840" y3="-3.9880" z3="0.0250"/>
                  <atom elementType="H" id="a42" x3="-4.4970" y3="-3.0920" z3="0.2780"/>
                  <atom elementType="H" id="a43" x3="-1.7140" y3="1.3040" z3="0.5720"/>
                  <atom elementType="H" id="a44" x3="-5.8700" y3="0.3180" z3="0.0160"/>
                  <atom elementType="H" id="a45" x3="-2.2560" y3="3.7020" z3="0.3540"/>
                  <atom elementType="H" id="a46" x3="-6.4060" y3="2.7280" z3="-0.1940"/>
                  <atom elementType="H" id="a47" x3="-4.6000" y3="4.4210" z3="-0.0260"/>
               </atomArray>
               <bondArray/>
               <formula concise="C18H21N2O5S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">356.26799999999974</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=1/18C.2N.5O.S.21H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;2;3;4;5;6;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.119,-.179,-2.085;1.281,-.781,2.198;4.889,2.096,1.022;5.009,-.091,1.653;-1.356,-2.198,1.326;-3.463,-.671,.419;2.77,-.711,.368;-.146,-1.575,-.553;2.407,-1.477,-.828;3.393,.924,-1.294;3.218,.658,.217;1.177,-1.976,-.055;1.697,-1.111,1.11;4.768,.536,-1.854;3.077,2.38,-1.643;4.457,.811,1.041;-1.315,-1.723,.193;-2.557,-1.213,-.528;-3.26,-2.309,-1.334;-3.794,-3.452,-.479;-3.761,.663,.302;-2.744,1.604,.397;-5.077,1.057,.09;-3.046,2.961,.279;-5.379,2.413,-.028;-4.364,3.365,.066;3.15,-2.236,-1.088;2.443,1.302,.655;1.21,-3.049,.169;5.048,-.491,-1.591;4.794,.62,-2.947;5.554,1.196,-1.47;3.109,2.549,-2.726;2.084,2.678,-1.288;3.804,3.063,-1.19;-.225,-1.18,-1.487;-2.243,-.444,-1.249;-4.107,-1.867,-1.872;-2.572,-2.719,-2.083;-4.324,-4.173,-1.11;-2.984,-3.988,.025;-4.497,-3.092,.278;-1.714,1.304,.572;-5.87,.318,.016;-2.256,3.702,.354;-6.406,2.728,-.194;-4.6,4.421,-.026;</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/propicillin_-1/geom/Gau-1636037.inp" -scrdir="/home/sgervasoni/propicillin_-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="49">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 2 3 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 17 18 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">9 10 13 16 16 17 18 21 9 11 13 12 17 36 12 27 11 14 15 16 28 13 29 30 31 32 33 34 35 18 19 37 20 38 39 40 41 42 22 23 24 43 25 44 26 45 26 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.8297 1.8615 1.2107 1.3558 1.2218 1.2292 1.4182 1.3719 1.4659 1.4483 1.3645 1.4694 1.3946 1.0172 1.536 1.0935 1.5442 1.5345 1.5302 1.4958 1.0987 1.5414 1.0966 1.0965 1.0965 1.0958 1.0966 1.0958 1.0955 1.524 1.5314 1.0999 1.524 1.0965 1.0966 1.0949 1.0943 1.094 1.3888 1.39 1.3952 1.087 1.3942 1.0865 1.3949 1.0857 1.3948 1.087 1.086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="89">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">9 18 9 9 11 12 12 17 1 1 1 7 7 12 1 1 1 11 11 14 7 7 7 10 10 16 8 8 8 9 9 13 2 2 7 10 10 10 30 30 31 10 10 10 33 33 34 3 3 4 5 5 8 6 6 6 17 17 19 18 18 18 20 20 38 19 19 19 40 40 41 6 6 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">10 21 11 13 13 17 36 36 7 12 27 12 27 27 11 14 15 14 15 15 10 16 28 16 28 28 9 13 29 13 29 29 7 12 12 30 31 32 31 32 32 33 34 35 34 35 35 4 11 11 8 18 18 17 19 37 19 37 37 20 38 39 38 39 39 40 41 42 41 42 42 22 23 23 24 43 43 25 44 44 26 45 45 26 46 46 25 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">91.1859 116.9639 119.0419 95.4947 125.2412 122.9874 119.1508 117.8582 103.2255 116.7528 115.8493 87.562 112.8568 115.993 103.6599 107.9597 108.9982 114.5246 111.3258 110.0225 107.4514 107.1852 107.1145 115.3114 111.6568 107.7402 117.5012 114.0013 111.3056 85.8658 113.3632 112.6163 132.7647 135.7486 91.0769 112.2163 111.4467 111.2558 107.7448 107.2715 106.6273 111.4607 111.8382 111.2139 107.7265 107.0333 107.3274 124.2465 110.6798 125.0735 124.1944 122.5614 113.2375 109.4271 109.3719 110.6637 112.5585 108.1459 106.644 113.7249 108.9273 109.8207 107.8747 108.8215 107.4723 109.8862 111.4934 111.5034 107.5288 107.7222 108.5508 119.6006 119.6235 120.7759 119.651 121.1919 119.1544 119.5824 120.5719 119.8457 119.9431 120.0308 120.0261 120.0334 119.9624 120.0041 120.0141 119.9946 119.9912</array>
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                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="133">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="133">10 10 10 9 9 9 21 21 21 18 18 11 11 11 13 13 13 9 9 9 13 13 13 9 9 11 11 17 17 17 36 36 36 12 12 36 36 1 1 1 7 7 7 27 27 27 1 1 1 14 14 14 15 15 15 1 1 1 11 11 11 15 15 15 1 1 1 11 11 11 14 14 14 7 7 10 10 28 28 8 8 9 9 29 29 5 5 5 8 8 8 6 6 6 17 17 17 37 37 37 18 18 18 38 38 38 39 39 39 6 6 23 23 6 6 22 22 21 21 43 43 21 21 44 44 22 22 45 45 23 23 46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="133">1 1 1 1 1 1 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="133">9 9 9 10 10 10 18 18 18 21 21 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 12 12 12 12 12 12 17 17 17 17 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="133">7 12 27 11 14 15 17 19 37 22 23 1 12 27 1 12 27 10 16 28 10 16 28 2 12 2 12 9 13 29 9 13 29 5 18 5 18 8 13 29 8 13 29 8 13 29 7 16 28 7 16 28 7 16 28 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 3 4 3 4 3 4 2 7 2 7 2 7 6 19 37 6 19 37 20 38 39 20 38 39 20 38 39 40 41 42 40 41 42 40 41 42 24 43 24 43 25 44 25 44 26 45 26 45 26 46 26 46 25 47 25 47 24 47 24 47</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="133">31.4277 125.4151 -92.4372 -36.447 85.4115 -155.0991 117.7965 -118.4786 -1.2788 -60.0283 119.9811 -19.0329 -135.9576 106.7784 116.7307 -0.194 -117.458 -8.0313 -132.5262 112.073 -129.7936 105.7115 -9.6893 -173.1339 0.1932 -41.4448 131.8823 -166.5037 -68.2923 60.4254 14.1987 112.4101 -118.8722 -0.0529 179.0218 179.2532 -1.6721 11.5509 -103.419 143.7029 115.1414 0.1714 -112.7067 -130.5423 114.4877 1.6096 30.554 149.9791 -86.6228 -86.812 32.6131 156.0113 147.588 -92.9869 30.4113 -63.3599 57.581 176.4418 51.5227 172.4636 -68.6756 177.8011 -61.258 57.6029 -60.9368 59.7263 179.7084 -174.6734 -54.0104 65.9717 57.2636 177.9266 -62.0913 -175.9254 3.9078 64.5028 -115.664 -60.9422 118.891 54.4601 -118.5178 172.7939 -0.184 -73.5903 113.4318 32.8012 -89.027 153.4223 -146.2906 91.8811 -25.6696 -58.9641 61.3765 178.8276 62.8954 -176.7639 -59.3129 -178.6687 -58.3281 59.123 177.3033 -63.5754 57.9343 56.3714 175.4927 -62.9976 -59.9381 59.1832 -179.3071 -179.9602 -0.5712 0.0303 179.4193 179.9628 -0.0225 -0.0277 179.987 -0.0376 179.8943 -179.4391 0.4928 0.0325 179.9913 -179.9821 -0.0233 0.0427 -179.9981 -179.8892 0.07 -0.0401 -179.9993 -179.999 0.0418</array>
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                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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 24 out of a maximum of 281</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="135">0.00164 0.00292 0.00342 0.00353 0.00356 0.00394 0.00447 0.00508 0.00553 0.00601 0.00869 0.01443 0.01775 0.02111 0.02154 0.02157 0.02162 0.02168 0.02183 0.02190 0.02209 0.02315 0.02424 0.03136 0.03453 0.03511 0.03807 0.03982 0.04248 0.04411 0.04568 0.04806 0.05104 0.05302 0.05381 0.05458 0.05508 0.05575 0.05672 0.05721 0.05770 0.05884 0.06059 0.06866 0.07299 0.07655 0.07991 0.08064 0.08269 0.08692 0.08870 0.10927 0.12328 0.12564 0.15040 0.15334 0.15862 0.15960 0.15970 0.15998 0.16001 0.16002 0.16004 0.16007 0.16025 0.16035 0.16075 0.16107 0.16196 0.16490 0.16774 0.17482 0.18444 0.20184 0.20754 0.21490 0.21813 0.21993 0.22065 0.22591 0.23040 0.23644 0.24314 0.24454 0.24957 0.25131 0.25590 0.25995 0.26255 0.27946 0.29082 0.29305 0.29564 0.29797 0.30146 0.30662 0.31888 0.33738 0.33828 0.34061 0.34068 0.34076 0.34085 0.34107 0.34142 0.34188 0.34211 0.34255 0.34301 0.34364 0.34375 0.34447 0.34685 0.35167 0.35226 0.35285 0.35311 0.36530 0.37400 0.37874 0.42164 0.42327 0.44260 0.44814 0.45957 0.46497 0.46639 0.47067 0.47716 0.48659 0.56506 0.60259 0.89342 0.91816 0.98810</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-1.25637670e-11</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="271">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133</array>
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                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">10 21 11 13 13 17 36 36 7 12 27 12 27 27 11 14 15 14 15 15 10 16 28 16 28 28 9 13 29 13 29 29 7 12 12 30 31 32 31 32 32 33 34 35 34 35 35 4 11 11 8 18 18 17 19 37 19 37 37 20 38 39 38 39 39 40 41 42 41 42 42 22 23 23 24 43 43 25 44 44 26 45 45 26 46 46 25 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="89">89.7172 119.7923 118.7382 93.7555 125.641 122.6822 117.8174 119.4919 104.16 118.0165 111.398 88.5266 115.4001 116.671 105.1312 108.477 109.1722 112.3552 111.0337 110.4663 106.6221 115.4149 106.8656 111.9175 108.5458 107.2055 119.7962 117.1 107.8627 83.8095 112.9615 113.9657 132.034 135.6114 92.2027 111.9901 110.4262 109.1754 108.5978 107.9891 108.5733 111.443 111.419 107.7861 108.6854 108.9517 108.4821 128.9516 113.4922 117.5498 123.4763 122.4843 114.0121 110.6154 107.1121 109.7967 111.3263 109.4504 108.4871 114.7252 106.8682 107.7912 110.0702 110.3508 106.6702 110.0514 111.7368 110.989 107.9228 108.0756 107.9331 124.9215 115.1651 119.9106 119.3451 121.4509 119.2019 120.0428 118.6508 121.3063 121.0307 118.8638 120.1054 120.4944 119.3444 120.1612 119.1762 120.4062 120.4176</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="132">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="132">10 10 10 9 9 9 21 21 21 18 18 11 11 11 13 13 13 9 9 9 13 13 13 9 9 11 11 17 17 17 36 36 36 12 12 36 36 1 1 1 7 7 7 27 27 27 1 1 1 14 14 14 15 15 15 1 1 1 11 11 11 15 15 15 1 1 1 11 11 11 14 14 14 7 7 10 10 28 28 8 8 9 9 29 29 5 5 5 8 8 8 6 6 6 17 17 17 37 37 37 18 18 18 38 38 38 39 39 39 6 6 23 23 6 6 22 22 21 21 43 43 21 21 44 44 22 22 45 45 23 23 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="132">1 1 1 1 1 1 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="132">9 9 9 10 10 10 18 18 18 21 21 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 12 12 12 12 12 12 17 17 17 17 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="132">7 12 27 11 14 15 17 19 37 22 23 1 12 27 1 12 27 10 16 28 10 16 28 2 12 2 12 9 13 29 9 13 29 5 18 5 18 8 13 29 8 13 29 8 13 29 7 16 28 7 16 28 7 16 28 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 3 4 3 4 3 4 2 7 2 7 2 7 6 19 37 6 19 37 20 38 39 20 38 39 20 38 39 40 41 42 40 41 42 40 41 42 24 43 24 43 25 44 25 44 26 45 26 45 26 46 26 46 25 47 25 47 24 47 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="132">34.2107 130.1919 -90.8183 -35.1677 85.2153 -154.3544 72.7749 -165.7335 -48.1243 -2.2793 177.1145 -26.2952 -144.8576 96.1397 108.2913 -10.2712 -129.2738 -0.0014 -124.9708 115.9339 -119.0199 116.0107 -3.0846 -165.6255 10.3271 -35.8361 140.1165 130.4764 -130.6975 -0.5836 -50.5923 48.2339 178.3477 0.6953 -177.4426 -178.2188 3.6433 21.6323 -96.137 150.4239 126.9107 9.1414 -104.2977 -115.2335 126.9972 13.5581 25.5646 152.6423 -89.2395 -92.2227 34.8549 152.9731 143.4997 -89.4227 28.6955 -62.5674 58.5915 177.8904 53.2181 174.377 -66.3241 177.8093 -61.0318 58.267 -66.5225 55.0652 173.9769 178.0234 -60.3889 58.5228 52.6805 174.2682 -66.8201 -167.6648 13.1703 70.1564 -109.0085 -48.7575 132.0777 45.5536 -130.1485 165.9493 -9.7528 -81.6423 102.6557 24.757 -94.2128 145.8616 -157.0843 83.9459 -35.9797 -60.5738 61.7307 176.0686 60.4691 -177.2264 -62.8885 -179.0367 -56.7322 57.6057 178.281 -61.8389 58.691 57.7269 177.6069 -61.8631 -59.7416 60.1385 -179.3316 179.2342 -1.3032 -0.1328 179.3298 -179.3525 0.5193 0.074 179.9458 0.062 179.903 -179.4128 0.4282 0.0576 179.9584 -179.8108 0.09 0.0678 179.9496 -179.7712 0.1106 -0.1278 179.9904 179.9722</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="132">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.1190" y3="-0.1790" z3="-2.0850">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.2810" y3="-0.7810" z3="2.1980">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="4.8890" y3="2.0960" z3="1.0220">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.0090" y3="-0.0910" z3="1.6530">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-1.3560" y3="-2.1980" z3="1.3260">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-3.4630" y3="-0.6710" z3="0.4190">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.7700" y3="-0.7110" z3="0.3680">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-0.1460" y3="-1.5750" z3="-0.5530">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="2.4070" y3="-1.4770" z3="-0.8280">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="3.3930" y3="0.9240" z3="-1.2940">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="3.2180" y3="0.6580" z3="0.2170">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="1.1770" y3="-1.9760" z3="-0.0550">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.6970" y3="-1.1110" z3="1.1100">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="4.7680" y3="0.5360" z3="-1.8540">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="3.0770" y3="2.3800" z3="-1.6430">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="4.4570" y3="0.8110" z3="1.0410">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-1.3150" y3="-1.7230" z3="0.1930">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="-2.5570" y3="-1.2130" z3="-0.5280">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-3.2600" y3="-2.3090" z3="-1.3340">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-3.7940" y3="-3.4520" z3="-0.4790">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="-3.7610" y3="0.6630" z3="0.3020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-2.7440" y3="1.6040" z3="0.3970">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-5.0770" y3="1.0570" z3="0.0900">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-3.0460" y3="2.9610" z3="0.2790">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-5.3790" y3="2.4130" z3="-0.0280">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-4.3640" y3="3.3650" z3="0.0660">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="3.1500" y3="-2.2360" z3="-1.0880">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="2.4430" y3="1.3020" z3="0.6550">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="1.2100" y3="-3.0490" z3="0.1690">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="5.0480" y3="-0.4910" z3="-1.5910">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="4.7940" y3="0.6200" z3="-2.9470">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="5.5540" y3="1.1960" z3="-1.4700">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="3.1090" y3="2.5490" z3="-2.7260">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="2.0840" y3="2.6780" z3="-1.2880">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="3.8040" y3="3.0630" z3="-1.1900">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="-0.2250" y3="-1.1800" z3="-1.4870">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="-2.2430" y3="-0.4440" z3="-1.2490">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-4.1070" y3="-1.8670" z3="-1.8720">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="-2.5720" y3="-2.7190" z3="-2.0830">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="-4.3240" y3="-4.1730" z3="-1.1100">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="-2.9840" y3="-3.9880" z3="0.0250">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-4.4970" y3="-3.0920" z3="0.2780">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="-1.7140" y3="1.3040" z3="0.5720">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">23.6311</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-55.4681 37.7236 17.7445 -30.6799 -27.3017 5.1255</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-639.9804 -4.6171 41.2771 -76.7644 -104.1932 -187.1945 -63.3901 5.7791 -13.7374 -42.2421</array>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="2.208392" y3="-0.174646" z3="-2.120212">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.790517" y3="-0.66636" z3="0.381633">
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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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                        <bondArray/>
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                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">356.26799999999974</scalar>
                        </property>
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</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 4.422958 0.000000 4.769896 4.865748 0.000000 4.823043 3.991519 2.267621 0.000000 5.352536 3.241468 7.811470 6.946319 0.000000 6.299556 5.152404 9.123530 8.862406 2.769574 0.000000 2.615316 2.356066 3.661981 2.801608 4.543036 6.339534 0.000000 3.173116 3.220992 6.579898 6.002561 2.283192 3.572985 3.228108 0.000000 1.833155 3.292238 4.803494 4.016132 4.364874 6.074721 1.475959 2.568909 0.000000 1.884933 4.432350 2.978807 3.520637 6.382125 7.478405 2.424399 4.513474 2.654818 0.000000 2.741111 3.148407 2.355173 2.426828 5.670171 7.066227 1.478339 4.250309 2.555363 1.556033 0.000000 2.945159 2.574594 5.754154 4.809614 2.831571 4.824815 2.131348 1.450383 1.558626 3.936631 3.452579 0.000000 3.369800 1.213334 4.642042 3.702924 3.290901 5.269211 1.376454 2.526910 2.083908 3.597890 2.549801 1.558702 0.000000 2.788104 5.503953 3.227364 3.520535 7.496533 8.822321 3.242290 5.604167 3.303215 1.533877 2.569031 4.807878 4.590298 0.000000 2.772731 5.296544 3.175243 4.524748 7.203705 7.814364 3.707673 5.350014 4.001183 1.528597 2.548429 5.090629 4.670299 2.515487 0.000000 4.126369 3.893645 1.298238 1.236820 6.817808 8.405766 2.532215 5.645161 3.754762 2.586142 1.541512 4.659499 3.555692 2.886213 3.368264 0.000000 4.494718 3.482599 7.528267 6.914180 1.225120 2.411000 4.267581 1.369647 3.849536 5.732809 5.282952 2.475806 3.229581 6.900334 6.453520 6.609012 0.000000 5.160230 4.799404 8.526106 8.198652 2.430109 1.427324 5.505111 2.437030 4.981027 6.547296 6.319465 3.820306 4.590938 7.795364 7.006425 7.742504 1.536012 0.000000 5.911544 6.030329 9.742088 9.275122 3.269983 2.423593 6.512373 3.284749 5.715556 7.523455 7.452397 4.590294 5.676338 8.621790 8.070823 8.891013 2.551720 1.538987 0.000000 7.006583 6.443284 10.605685 9.865092 3.287380 2.977235 7.200204 4.088922 6.463682 8.561201 8.310092 5.147130 6.211368 9.593776 9.260301 9.648290 3.118043 2.586850 1.534428 0.000000 6.622453 5.637743 9.153428 9.216130 3.896159 1.380527 6.815834 4.364823 6.689566 7.640304 7.280074 5.623060 5.846353 9.081765 7.707928 8.611831 3.438295 2.404476 3.469990 4.240601 0.000000 6.030346 5.077806 8.081412 8.391334 4.216302 2.422425 6.180354 4.294903 6.259178 6.780031 6.398220 5.404469 5.341116 8.281389 6.677938 7.678097 3.686556 3.030209 4.378321 5.317286 1.399334 0.000000 7.868267 7.008307 10.451707 10.595266 5.103722 2.385200 8.202524 5.663807 8.031648 8.925661 8.629982 6.969523 7.240831 10.372493 8.889089 9.963897 4.698613 3.476487 4.128163 4.764338 1.395687 2.424139 0.000000 6.852317 6.100560 8.508387 9.129829 5.594853 3.689930 7.131010 5.559161 7.309366 7.410122 7.101660 6.619691 6.419772 8.936485 7.029386 8.304869 5.064592 4.346008 5.593248 6.579049 2.418526 1.397370 2.796047 0.000000 8.511225 7.774506 10.778145 11.182227 6.286894 3.664190 8.935048 6.670486 8.870333 9.408256 9.157543 7.944843 8.063590 10.897922 9.151125 10.447648 5.839677 4.667320 5.401381 6.142297 2.414371 2.792734 1.397127 2.415842 0.000000 8.063443 7.387960 9.891194 10.521270 6.497941 4.175020 8.467814 6.630854 8.556698 8.729442 8.480490 7.798639 7.713458 10.245718 8.306365 9.700172 5.995627 5.022616 6.027620 6.932956 2.794917 2.423167 2.424956 1.397091 1.397142 0.000000 2.474916 4.054996 5.201526 4.119619 5.030274 6.932093 2.151003 3.367886 1.091009 3.168220 3.200022 2.236644 2.866486 3.311793 4.630622 4.096151 4.611614 5.777338 6.316068 6.942505 7.648175 7.300100 8.974518 8.379262 9.868424 9.607382 0.000000 3.164603 2.884582 2.586838 3.101064 5.444643 6.544747 2.079379 4.213066 3.172138 2.187551 1.095891 3.698846 2.623065 3.471833 2.598292 2.132706 5.058020 5.971632 7.250574 8.150947 6.597553 5.596033 7.918575 6.192958 8.344480 7.584805 4.017261 0.000000 3.820793 3.103461 6.518934 5.252498 2.831714 5.186187 2.866234 2.101219 2.239730 4.824912 4.307410 1.096842 2.256050 5.484326 6.083620 5.332464 2.785309 4.195958 4.697990 4.954396 6.174714 6.149568 7.474290 7.438101 8.562033 8.551092 2.446834 4.655382 0.000000 3.023597 5.342235 3.664359 3.241564 7.266575 8.885437 3.011755 5.480144 2.965408 2.195959 2.791111 4.478626 4.359232 1.094889 3.484324 2.990441 6.778451 7.814606 8.550015 9.383376 9.302246 8.616163 10.629088 9.406045 11.274151 10.720901 2.658285 3.845600 4.966657 0.000000 2.939472 6.378536 4.167082 4.605693 8.064972 9.207744 4.101859 6.008629 3.840579 2.174359 3.515240 5.370676 5.394934 1.093517 2.776513 3.959790 7.347368 8.098756 8.804086 9.857446 9.443791 8.682589 10.677764 9.298650 11.180521 10.549590 3.774759 4.319803 6.034941 1.772422 0.000000 3.771772 5.938904 2.629049 3.294370 8.257011 9.595476 3.827898 6.487119 4.203194 2.164954 2.869265 5.642044 5.178254 1.094444 2.736508 2.640851 7.731246 8.654969 9.570919 10.533774 9.779351 8.878332 11.072969 9.437607 11.520898 10.772168 4.226114 3.690751 6.321745 1.768864 1.771785 0.000000 2.970823 6.226316 4.099449 5.422962 7.836733 8.277440 4.513228 5.819456 4.506703 2.181983 3.510383 5.675590 5.498494 2.760279 1.095616 4.322369 6.972641 7.380945 8.312333 9.584670 8.149343 7.176117 9.258659 7.476810 9.489632 8.671096 5.030014 3.650777 6.640575 3.786819 2.571270 3.064717 0.000000 2.962041 4.977772 3.630516 4.977932 6.720543 7.045082 3.831955 4.995161 4.178272 2.184535 2.776708 4.972865 4.505137 3.481472 1.094824 3.796532 5.946383 6.363271 7.526460 8.753011 6.809191 5.709101 7.950884 5.974537 8.138498 7.247295 5.000091 2.398766 6.037925 4.346228 3.779798 3.754799 1.774438 0.000000 3.751662 5.689075 2.519966 4.304245 7.946161 8.640026 4.184783 6.234974 4.742413 2.145973 2.802298 5.846690 5.198789 2.750098 1.092573 3.111248 7.296258 7.919503 9.051250 10.199030 8.483013 7.368558 9.664682 7.623627 9.854920 8.918343 5.300109 2.827079 6.810097 3.746707 3.135512 2.517370 1.775190 1.771848 0.000000 2.701677 3.982005 6.678646 6.360379 3.168799 3.814380 3.570508 1.010948 2.699365 4.287858 4.367081 2.125162 3.194608 5.385356 4.971972 5.856980 2.058248 2.534147 3.248079 4.347527 4.429924 4.307750 5.652135 5.461386 6.571752 6.494441 3.499103 4.341087 2.847604 5.387812 5.624614 6.324790 5.277067 4.613938 5.952169 0.000000 4.613537 4.981092 8.132814 8.069313 3.250666 2.073446 5.372959 2.513202 4.819608 6.013133 5.979681 3.947538 4.667876 7.306181 6.293267 7.467412 2.154106 1.097348 2.147592 3.504082 2.449282 2.720404 3.508788 3.885839 4.472771 4.629648 5.686830 5.592490 4.543626 7.459554 7.523273 8.160620 6.576942 5.606428 7.241498 2.216588 0.000000 6.532328 6.898806 10.431505 10.138307 4.224983 2.665915 7.368174 4.170172 6.573139 8.158220 8.187779 5.546965 6.577912 9.299146 8.543658 9.665457 3.474513 2.140100 1.095987 2.158529 3.381417 4.408293 3.700019 5.444991 4.893024 5.651897 7.212408 7.913964 5.742044 9.318422 9.407465 10.245034 8.703927 7.930766 9.541995 3.963822 2.418262 0.000000 5.352621 6.128650 9.512548 9.009435 3.647790 3.359287 6.217892 3.068312 5.218738 7.089545 7.184090 4.279136 5.565024 8.058109 7.715234 8.636238 2.785725 2.156755 1.096300 2.163985 4.333143 5.041089 5.068279 6.240492 6.264119 6.775206 5.702503 7.125858 4.349911 7.946608 8.151014 9.060676 7.864765 7.293609 8.736099 2.849892 2.451443 1.763343 0.000000 7.680171 7.451380 11.510573 10.738409 4.323003 3.951788 8.053039 4.938783 7.190134 9.331421 9.185795 5.959940 7.139669 10.285417 10.045415 10.537998 4.115929 3.522044 2.170599 1.094819 5.122651 6.254316 5.466446 7.458012 6.813642 7.702982 7.568633 9.088117 5.685418 10.045039 10.469288 11.266901 10.288469 9.580261 11.020118 5.087580 4.306716 2.473069 2.503555 0.000000 6.748386 5.886088 10.169804 9.227960 2.753926 3.409246 6.652812 3.753400 5.943276 8.233204 7.878289 4.560774 5.637213 9.181788 9.084103 9.131139 2.845926 2.894792 2.190895 1.093980 4.770532 5.690551 5.494695 7.033400 6.876009 7.548250 6.328522 7.809430 4.184403 8.865615 9.514187 10.107653 9.474957 8.661403 9.983915 4.207346 3.876695 3.081493 2.520819 1.766487 0.000000 7.691880 6.635133 10.991031 10.293187 3.434156 2.670625 7.701950 4.664801 7.134657 9.136468 8.763403 5.735857 6.597506 10.260077 9.761849 10.068880 3.480558 2.841746 2.181123 1.093249 3.873288 5.084315 4.221227 6.286470 5.612908 6.511589 7.695787 8.489764 5.592689 10.087966 10.586887 11.150450 10.151444 9.165376 10.657870 5.002662 3.821468 2.525931 3.079260 1.768099 1.771188 0.000000 5.163175 4.061085 7.053799 7.306498 3.678879 2.674766 5.123840 3.547941 5.301315 5.806859 5.337964 4.503708 4.308123 7.306585 5.802597 6.607461 3.140137 2.922926 4.423934 5.372977 2.161247 1.085613 3.408709 2.155457 3.878261 3.405606 6.359966 4.543693 5.317646 7.615531 7.774744 7.884681 6.390274 4.877943 6.475032 3.643689 2.603530 4.688641 4.935210 6.369388 5.554389 5.281572 0.000000 8.476204 7.605895 11.298213 11.294278 5.304583 2.605218 8.818466 6.055471 8.539152 9.664442 9.376834 7.384615 7.803505 11.066072 9.728908 10.730509 4.983096 3.689143 3.959315 4.342747 2.151104 3.404894 1.085424 3.881449 2.162466 3.411402 9.415165 8.734169 7.757213 11.250785 11.349913 11.820882 10.072186 8.834988 10.547212 6.075635 3.924635 3.416973 4.969608 4.903290 5.180990 3.681518 4.301736 0.000000 6.733653 6.063006 7.890246 8.734041 6.125114 4.570679 6.974407 5.885129 7.300845 7.034537 6.728584 6.793336 6.405215 8.560249 6.489720 7.833750 5.587733 5.072235 6.404469 7.447778 3.401522 2.152909 3.881807 1.085769 3.401169 2.156316 8.388930 5.751259 7.699601 9.117807 8.942011 8.956806 6.966460 5.404738 6.972329 5.761888 4.515417 6.329030 6.949425 8.355402 7.818979 7.220624 2.477377 4.967200 0.000000 9.522590 8.838592 11.839484 12.267699 7.222693 4.534194 10.011549 7.669385 9.911847 10.453661 10.235586 8.972229 9.133017 11.937231 10.158544 11.527898 6.802084 5.556708 6.103297 6.751179 3.396638 3.878610 2.151470 3.401018 1.085881 2.156048 10.896229 9.420633 9.554830 12.323793 12.186809 12.566504 10.453626 9.140416 10.863094 7.547486 5.395114 5.466446 6.985712 7.310058 7.565952 6.154497 4.964130 2.486485 4.300129 0.000000 8.801688 8.226334 10.370133 11.178120 7.546656 5.260927 9.260017 7.607349 9.407842 9.346936 9.138185 8.740203 8.577061 10.860622 8.772344 10.299482 7.038560 6.082526 7.069729 7.997744 3.880875 3.407489 3.408619 2.157810 2.157748 1.085959 10.472252 8.197889 9.536468 11.411067 11.140907 11.322931 9.101146 7.690815 9.312287 7.427093 5.625498 6.642318 7.788113 8.740742 8.630393 7.566711 4.302505 4.309137 2.486469 2.485781 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3087231 0.0991694 0.0885909</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="2.249484" y3="-0.252973" z3="-2.11041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.235735" y3="-0.136371" z3="2.191408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="5.310158" y3="2.090581" z3="0.750289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.22297" y3="0.043146" z3="1.697459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-1.485428" y3="-2.106433" z3="1.280474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-3.652635" y3="-0.703287" z3="0.313365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.788129" y3="-0.545006" z3="0.457659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-0.210758" y3="-1.322701" z3="-0.427204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="2.323206" y3="-1.380788" z3="-0.666327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="3.682139" y3="0.759784" z3="-1.394627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="3.486739" y3="0.722819" z3="0.161881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="1.044015" y3="-1.721242" z3="0.161626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.627851" y3="-0.696016" z3="1.187591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="5.004764" y3="0.105894" z3="-1.821894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="3.578037" y3="2.183559" z3="-1.946103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="4.817677" y3="0.95804" z3="0.950854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-1.398085" y3="-1.550031" z3="0.190622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="-2.631453" y3="-1.093173" z3="-0.613949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-3.172098" y3="-2.212349" z3="-1.522313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-3.648453" y3="-3.467363" z3="-0.781903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="-4.035984" y3="0.622722" z3="0.318045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-3.109182" y3="1.655797" z3="0.507326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-5.398543" y3="0.90994" z3="0.195635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-3.554494" y3="2.977946" z3="0.558693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-5.833536" y3="2.234953" z3="0.263893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-4.915235" y3="3.273549" z3="0.438443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="2.953248" y3="-2.246755" z3="-0.876861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="2.805952" y3="1.530698" z3="0.451194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="1.008577" y3="-2.761945" z3="0.49599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="5.11076" y3="-0.903349" z3="-1.413807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="5.069738" y3="0.04701" z3="-2.911203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="5.832201" y3="0.714338" z3="-1.448279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="3.687441" y3="2.199213" z3="-3.03524">
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                           <atom elementType="H" id="a44" x3="-6.099175" y3="0.09325" z3="0.056787">
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                           <atom elementType="H" id="a45" x3="-2.833722" y3="3.776945" z3="0.704595">
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                           <atom elementType="H" id="a46" x3="-6.892955" y3="2.45393" z3="0.16985">
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                           <atom elementType="H" id="a47" x3="-5.256872" y3="4.302889" z3="0.483822">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                        </atomArray>
                        <bondArray/>
                        <formula concise="C18H21N2O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">356.26799999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/18C.2N.5O.S.21H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;2;3;4;5;6;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2495,-.253,-2.1104;1.2357,-.1364,2.1914;5.3102,2.0906,.7503;5.223,.0431,1.6975;-1.4854,-2.1064,1.2805;-3.6526,-.7033,.3134;2.7881,-.545,.4577;-.2108,-1.3227,-.4272;2.3232,-1.3808,-.6663;3.6821,.7598,-1.3946;3.4867,.7228,.1619;1.044,-1.7212,.1616;1.6279,-.696,1.1876;5.0048,.1059,-1.8219;3.578,2.1836,-1.9461;4.8177,.958,.9509;-1.3981,-1.55,.1906;-2.6315,-1.0932,-.6139;-3.1721,-2.2123,-1.5223;-3.6485,-3.4674,-.7819;-4.036,.6227,.318;-3.1092,1.6558,.5073;-5.3985,.9099,.1956;-3.5545,2.9779,.5587;-5.8335,2.235,.2639;-4.9152,3.2735,.4384;2.9532,-2.2468,-.8769;2.806,1.5307,.4512;1.0086,-2.7619,.496;5.1108,-.9033,-1.4138;5.0697,.047,-2.9112;5.8322,.7143,-1.4483;3.6874,2.1992,-3.0352;2.6201,2.6423,-1.6849;4.3801,2.7689,-1.4922;-.1911,-.9049,-1.3472;-2.3581,-.2324,-1.2347;-3.9984,-1.7796,-2.0974;-2.3868,-2.47,-2.2429;-4.0613,-4.1897,-1.4926;-2.8315,-3.9527,-.2409;-4.4298,-3.2179,-.0591;-2.0554,1.4218,.6222;-6.0992,.0932,.0568;-2.8337,3.7769,.7046;-6.893,2.4539,.1699;-5.2569,4.3029,.4838;</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3194365 0.0945893 0.0859425</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="2.292395" y3="-0.290278" z3="-2.088044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.215666" y3="0.25321" z3="2.124253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="5.551513" y3="2.004759" z3="0.593852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.280307" y3="0.030202" z3="1.672221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-1.55852" y3="-2.039879" z3="1.271524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-3.758455" y3="-0.734751" z3="0.246376">
                              <property dictRef="g:atomicType">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3339022 0.0905053 0.0830153</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="2.34658" y3="-0.354871" z3="-2.075023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.196115" y3="0.704817" z3="1.959484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="5.712277" y3="1.992405" z3="0.578104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.232305" y3="0.107089" z3="1.772063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-1.625955" y3="-1.944282" z3="1.235512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-3.865216" y3="-0.76376" z3="0.138076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.788959" y3="-0.267148" z3="0.503016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-0.29585" y3="-0.940671" z3="-0.323338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="2.261751" y3="-1.229267" z3="-0.465689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="3.914958" y3="0.550839" z3="-1.480628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="3.68052" y3="0.797414" z3="0.046636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="0.933822" y3="-1.282582" z3="0.35257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.585189" y3="-0.111163" z3="1.150432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="5.12413" y3="-0.364028" z3="-1.746185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="4.060801" y3="1.873596" z3="-2.23831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="5.032361" y3="0.956844" z3="0.865582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-1.50544" y3="-1.322396" z3="0.178592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="-2.713335" y3="-0.953354" z3="-0.703582">
                              <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="a20" x3="-3.412777" y3="-3.398431" z3="-1.126541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="-4.315203" y3="0.520509" z3="0.341186">
                              <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="-5.699515" y3="0.713381" z3="0.364069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-3.978494" y3="2.860273" z3="0.832918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-5.359862" y3="3.059949" z3="0.860372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a27" x3="2.813802" y3="-2.169965" z3="-0.524311">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                              <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>
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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="a35" x3="4.908483" y3="2.420268" z3="-1.814086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="-0.230588" y3="-0.40571" z3="-1.182255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="-2.497602" y3="-0.020132" z3="-1.233614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-3.850803" y3="-1.674368" z3="-2.359099">
                              <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="a40" x3="-3.666119" y3="-4.110147" z3="-1.917097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="-2.593755" y3="-3.818417" z3="-0.536458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-4.280955" y3="-3.294674" z3="-0.469982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="-2.374321" y3="1.43821" z3="0.587025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="-6.347775" y3="-0.135341" z3="0.170586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a45" x3="-3.304456" y3="3.691473" z3="1.019649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a46" x3="-7.292944" y3="2.126214" z3="0.64458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a47" x3="-5.76441" y3="4.046875" z3="1.061085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C18H21N2O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">356.26799999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/18C.2N.5O.S.21H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;2;3;4;5;6;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3466,-.3549,-2.075;1.1961,.7048,1.9595;5.7123,1.9924,.5781;5.2323,.1071,1.7721;-1.626,-1.9443,1.2355;-3.8652,-.7638,.1381;2.789,-.2671,.503;-.2959,-.9407,-.3233;2.2618,-1.2293,-.4657;3.915,.5508,-1.4806;3.6805,.7974,.0466;.9338,-1.2826,.3526;1.5852,-.1112,1.1504;5.1241,-.364,-1.7462;4.0608,1.8736,-2.2383;5.0324,.9568,.8656;-1.5054,-1.3224,.1786;-2.7133,-.9534,-.7036;-3.0327,-2.0498,-1.7334;-3.4128,-3.3984,-1.1265;-4.3152,.5205,.3412;-3.4485,1.5936,.584;-5.6995,.7134,.3641;-3.9785,2.8603,.8329;-6.2164,1.9809,.6291;-5.3599,3.0599,.8604;2.8138,-2.17,-.5243;3.1312,1.7442,.145;.8038,-2.2063,.9171;5.0491,-1.3057,-1.1959;5.2097,-.5916,-2.8117;6.0371,.1461,-1.4248;4.2459,1.6985,-3.3014;3.1638,2.4902,-2.1333;4.9085,2.4203,-1.8141;-.2306,-.4057,-1.1823;-2.4976,-.0201,-1.2336;-3.8508,-1.6744,-2.3591;-2.1617,-2.1565,-2.3921;-3.6661,-4.1101,-1.9171;-2.5938,-3.8184,-.5365;-4.281,-3.2947,-.47;-2.3743,1.4382,.587;-6.3478,-.1353,.1706;-3.3045,3.6915,1.0196;-7.2929,2.1262,.6446;-5.7644,4.0469,1.0611;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 4.327095 0.000000 4.886379 4.895080 0.000000 4.831240 4.084511 2.282614 0.000000 5.409889 3.937758 8.353403 7.178561 0.000000 6.606920 5.575959 9.975893 9.284028 2.759038 0.000000 2.617189 2.367100 3.695539 2.778574 4.779204 6.682653 0.000000 3.223972 3.185100 6.746341 6.004082 2.281760 3.603411 3.263823 0.000000 1.833499 3.279896 4.834750 3.951907 4.303439 6.174216 1.463561 2.577765 0.000000 1.906155 4.387503 3.089797 3.537276 6.656182 8.054780 2.423185 4.614631 2.632864 0.000000 2.758368 3.136849 2.416299 2.421091 6.090073 7.706085 1.461662 4.355380 2.526424 1.564704 0.000000 2.957996 2.569187 5.797416 4.735303 2.787453 4.831765 2.120205 1.444247 1.560700 3.950850 3.458948 0.000000 3.323051 1.213164 4.667485 3.706146 3.698514 5.581905 1.375696 2.529503 2.078398 3.576108 2.536590 1.559834 0.000000 2.796964 5.504881 3.361697 3.551298 7.546613 9.193398 3.243658 5.633222 3.252926 1.539351 2.578210 4.775688 4.580222 0.000000 2.816254 5.214781 3.267059 4.536084 7.680028 8.684734 3.703409 5.528799 4.000816 1.531351 2.554166 5.143162 4.642359 2.525830 0.000000 4.192991 3.997113 1.271738 1.258478 7.272313 9.091568 2.581174 5.779612 3.771955 2.630234 1.588573 4.698534 3.620051 2.928216 3.379128 0.000000 4.566502 3.818320 7.952544 7.069638 1.232212 2.425337 4.434034 1.364095 3.823022 5.970153 5.604033 2.445783 3.458836 6.969536 6.858485 6.957710 0.000000 5.276530 5.012510 9.017270 8.389669 2.434013 1.439153 5.674680 2.447240 4.988407 6.841101 6.671536 3.811247 4.756465 7.928442 7.499064 8.130617 1.540595 0.000000 5.650322 6.253639 9.907420 9.233116 3.286984 2.418548 6.486211 3.272414 5.505579 7.422745 7.506155 4.546757 5.779230 8.329212 8.121936 8.991086 2.552886 1.537759 0.000000 6.582785 6.899426 10.734688 9.768727 3.299482 2.957270 7.135959 4.049809 6.110832 8.331735 8.324441 5.055444 6.400812 9.081318 9.213288 9.708621 3.106642 2.578083 1.526898 0.000000 7.140287 5.746955 10.137701 9.662983 3.755938 1.375896 7.149525 4.328030 6.853400 8.429441 8.005937 5.550093 5.989033 9.707757 8.868038 9.372424 3.364150 2.414496 3.543341 4.280967 0.000000 6.667087 4.924912 9.169493 8.886971 4.032717 2.435057 6.509626 4.145488 6.455821 7.718219 7.193473 5.246993 5.344665 9.096837 8.027066 8.509428 3.527447 2.947062 4.337904 5.277054 1.400549 0.000000 8.475256 7.077792 11.485239 11.038783 4.941304 2.365940 8.546048 5.692804 8.236755 9.791191 9.385781 6.927133 7.373273 11.079950 10.167706 10.746346 4.665732 3.582619 4.375677 4.935391 1.397871 2.426934 0.000000 7.668104 5.717667 9.732891 9.659235 5.364725 3.691782 7.462440 5.417192 7.573069 8.543568 7.970829 6.443976 6.315443 9.995282 8.662346 9.209756 4.902944 4.301768 5.620453 6.582620 2.414471 1.395470 2.791214 0.000000 9.278661 7.638353 11.928837 11.657251 6.070218 3.647278 9.282618 6.670552 9.131465 10.447075 9.984481 7.864682 8.094078 11.821564 10.670301 11.297800 5.771344 4.760017 5.653714 6.315077 2.414624 2.795243 1.394312 2.413138 0.000000 8.925625 7.052342 11.127065 11.033792 6.255008 4.168504 8.809118 6.561276 8.845608 9.889297 9.354664 7.663282 7.640276 11.332778 9.987900 10.602894 5.875912 5.055359 6.184908 7.032043 2.794570 2.424829 2.422408 1.395995 1.396973 0.000000 2.432605 4.129228 5.190550 4.038251 4.781145 6.857510 2.162575 3.349849 1.092296 3.087048 3.143648 2.256256 2.924537 3.176791 4.565434 4.078081 4.457387 5.662289 5.971405 6.375115 7.668797 7.389820 9.032136 8.560412 10.005276 9.801945 0.000000 3.154365 2.849021 2.628953 3.121239 6.117505 7.432287 2.071381 4.378585 3.157541 2.163575 1.099001 3.745997 2.615931 3.463093 2.561486 2.180292 5.559036 6.492667 7.477673 8.419387 7.548777 6.596035 8.893324 7.229525 9.363119 8.622088 3.983599 0.000000 3.841981 3.116885 6.468157 5.068950 2.464500 4.948492 2.805812 2.085611 2.234353 4.798981 4.249171 1.090347 2.248232 5.399289 6.100018 5.280979 2.580564 4.070234 4.665644 4.835011 5.828498 5.712482 7.150073 6.967607 8.179218 8.107238 2.473686 4.649595 0.000000 2.996768 5.370677 3.803173 3.292148 7.132762 9.029874 3.012173 5.428015 2.882447 2.194086 2.799985 4.397046 4.350973 1.093215 3.488711 3.060872 6.697151 7.786032 8.133778 8.717125 9.663757 9.153350 11.047322 10.147367 11.876250 11.473180 2.488919 3.844225 4.826874 0.000000 2.965843 6.368166 4.291887 4.636723 8.058263 9.543841 4.117329 6.051842 3.821077 2.180200 3.526716 5.364046 5.391305 1.092867 2.779583 3.993910 7.387076 8.206676 8.439564 9.223073 10.094618 9.553570 11.436764 10.470040 12.207125 11.770037 3.669261 4.303278 5.993572 1.773780 0.000000 3.780747 5.933046 2.743372 3.296825 8.376740 10.066136 3.799717 6.519279 4.130978 2.161174 2.853599 5.589623 5.149543 1.094115 2.748128 2.629205 7.849699 8.848717 9.336973 10.097197 10.508570 9.803500 11.885753 10.619665 12.559287 11.983512 4.069979 3.669193 6.197245 1.770890 1.775463 0.000000 3.054138 6.161601 4.157744 5.407879 8.266326 9.147852 4.523255 6.038346 4.533190 2.177552 3.512941 5.762649 5.492988 2.728331 1.093173 4.304876 7.369815 7.887471 8.335880 9.453271 9.378109 8.620423 10.645085 9.278108 11.179879 10.556751 4.972723 3.622476 6.700087 3.755401 2.532457 3.023262 0.000000 2.960728 4.879610 3.754248 5.020969 7.345463 8.071858 3.833273 5.197730 4.174857 2.179797 2.808002 5.038518 4.476870 3.484192 1.093561 3.851783 6.456236 6.960120 7.692122 8.884902 8.120258 7.204907 9.378306 7.742605 9.791805 9.052053 4.942563 2.397603 6.077185 4.340747 3.760827 3.775365 1.778259 0.000000 3.785873 5.564555 2.559633 4.279733 8.429011 9.535553 4.133226 6.372074 4.705579 2.143141 2.757506 5.848369 5.122577 2.793460 1.094249 3.055745 7.688739 8.408725 9.113206 10.177099 9.660780 8.733489 10.963004 9.283243 11.398517 10.630185 5.207826 2.730216 6.761131 3.779486 3.187074 2.568564 1.780994 1.775024 0.000000 2.727894 3.624814 6.645860 6.231705 3.187453 3.883555 3.460780 1.013993 2.720931 4.264922 4.272522 2.116706 2.970729 5.384492 4.972575 5.809373 2.077852 2.587098 3.295243 4.368731 4.456775 4.179939 5.792465 5.364175 6.693838 6.518633 3.579636 4.205338 2.952869 5.355882 5.682112 6.296648 5.381221 4.562121 5.898764 0.000000 4.928095 4.936089 8.644926 8.294682 3.249416 2.074821 5.569976 2.554155 4.970227 6.442666 6.362123 3.985528 4.728757 7.646686 6.899875 7.877909 2.162083 1.094705 2.157720 3.501701 2.464946 2.609968 3.652790 3.841917 4.615590 4.697255 5.773725 6.057740 4.506023 7.655528 7.887937 8.538510 7.259791 6.258033 7.819374 2.300144 0.000000 6.342659 7.055640 10.654805 10.136219 4.236039 2.658062 7.366030 4.161769 6.414548 8.125902 8.283603 5.513555 6.656607 9.090769 8.671569 9.809813 3.473396 2.134111 1.096280 2.164130 3.510653 4.416211 4.066291 5.546913 5.280783 5.920811 6.930297 8.167288 5.716812 8.983189 9.136196 10.097449 8.821632 8.160861 9.684429 4.012532 2.415443 0.000000 4.865270 6.196648 9.382692 8.782682 3.673132 3.353146 6.038247 3.039650 4.913022 6.714616 6.986022 4.228396 5.547270 7.530827 7.415155 8.488809 2.781187 2.145461 1.097260 2.170120 4.390312 4.957417 5.324365 6.234533 6.533511 6.929506 5.314559 7.047427 4.443859 7.358722 7.547342 8.570790 7.532934 7.072468 8.442041 2.873698 2.453351 1.756869 0.000000 7.090810 7.864673 11.463921 10.515557 4.334996 3.932134 7.892631 4.893298 6.748755 8.909996 9.050608 5.857131 7.278588 9.556731 9.778224 10.444197 4.102683 3.513653 2.163305 1.093481 5.192699 6.231787 5.710065 7.499794 7.077311 7.873587 6.906051 9.204786 5.624740 9.183721 9.589608 10.607121 9.912470 9.500512 10.778717 5.105461 4.308225 2.482437 2.511141 0.000000 6.226575 6.407222 10.197945 9.054617 2.754796 3.376765 6.531893 3.688796 5.503149 7.895898 7.811045 4.434483 5.835487 8.541780 8.920675 9.106398 2.815289 2.872424 2.180168 1.093336 4.749729 5.592472 5.567216 6.956838 6.936475 7.544164 5.653248 8.011318 4.031782 8.072324 8.745444 9.539319 9.212075 8.688995 9.840585 4.200975 3.862932 3.082067 2.528303 1.772353 0.000000 7.425821 7.203925 11.354135 10.348955 3.432389 2.635924 7.752182 4.630756 6.860971 9.109466 8.966446 5.649691 6.868197 9.933429 9.971103 10.324582 3.466123 2.827327 2.168856 1.093421 3.900613 5.069395 4.332719 6.298603 5.725902 6.581421 7.183557 8.983729 5.381769 9.567315 10.142123 10.918493 10.278924 9.573734 10.904722 5.025826 3.806062 2.525705 3.079199 1.771204 1.767872 0.000000 5.708637 3.894808 8.105571 7.812615 3.524463 2.696849 5.438269 3.287534 5.451312 6.679644 6.112589 4.289696 4.289022 8.057214 7.041511 7.427533 2.922793 2.738645 4.240766 5.235245 2.160934 1.085398 3.410572 2.157799 3.880492 3.408549 6.416433 5.531658 4.846838 8.112659 8.555050 8.744704 7.682131 6.259225 7.731042 3.335564 2.335955 4.532966 4.673576 6.222832 5.379823 5.210826 0.000000 8.982358 7.798481 12.253091 11.692808 5.167390 2.561068 9.143730 6.125220 8.702037 10.417343 10.072343 7.373666 7.993285 11.633182 10.870928 11.453531 4.985717 3.826548 4.275525 4.576517 2.142567 3.400829 1.085360 3.876323 2.169339 3.414917 9.410477 9.663502 7.482731 11.538036 11.944770 12.490425 11.297968 10.132711 11.712106 6.270826 4.099864 3.873342 5.308084 5.229606 5.306376 3.829289 4.293929 0.000000 7.608160 5.482568 9.186037 9.289253 5.884360 4.576103 7.284731 5.684371 7.576448 8.260442 7.623137 6.568806 6.195626 9.753871 8.256270 8.775218 5.392839 4.989325 6.373032 7.408414 3.396606 2.147493 3.877515 1.086319 3.399737 2.156127 8.612395 6.780421 7.188320 9.983104 10.272049 10.286439 8.924773 7.295381 8.780569 5.575299 4.416357 6.364485 6.866190 8.343893 7.702273 7.209632 2.475784 4.962580 0.000000 10.318548 8.707093 13.006079 12.736951 7.002350 4.511964 10.363059 7.700777 10.187450 11.515874 11.069785 8.909817 9.169677 12.888009 11.716757 12.382625 6.753166 5.681029 6.422131 6.979560 3.396656 3.881602 2.147975 3.399984 1.086370 2.157599 11.043992 10.443053 9.187069 12.941863 13.253252 13.634319 12.202425 10.825564 12.450153 7.721712 5.579400 5.942629 7.341165 7.655602 7.669151 6.300821 4.966841 2.496527 4.301016 0.000000 9.746727 7.773376 11.669124 11.702783 7.283625 5.253674 9.595955 7.529767 9.725634 10.600600 10.039661 8.589029 8.444754 12.078788 10.589803 11.231953 6.909898 6.117630 7.241623 8.108542 3.879911 3.407280 3.406203 2.156288 2.158502 1.085342 10.712063 9.234325 9.069965 12.275024 12.527780 12.675675 11.169284 9.609389 11.172426 7.448575 5.698966 6.934851 7.961515 8.933611 8.629485 7.644811 4.303785 4.315581 2.485839 2.489745 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3477048 0.0873873 0.0801926</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="2.348095" y3="-0.465908" z3="-2.03263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.150433" y3="0.91098" z3="1.892901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="5.709315" y3="2.010409" z3="0.444179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.238131" y3="0.218902" z3="1.756564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-1.679276" y3="-1.907466" z3="1.20954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-3.896457" y3="-0.771091" z3="0.029015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.760429" y3="-0.183703" z3="0.542952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-0.311281" y3="-0.886671" z3="-0.298551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="2.241543" y3="-1.217199" z3="-0.359133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="3.908289" y3="0.483092" z3="-1.487685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="3.66445" y3="0.83704" z3="0.017715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="0.895473" y3="-1.183032" z3="0.428447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.549966" y3="0.026255" z3="1.164408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="5.122281" y3="-0.441268" z3="-1.679919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="4.05505" y3="1.747581" z3="-2.335196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="5.013919" y3="1.029456" z3="0.82462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-1.531095" y3="-1.28407" z3="0.159556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="-2.708394" y3="-0.924102" z3="-0.763692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-2.965802" y3="-2.012785" z3="-1.818952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-3.347077" y3="-3.379698" z3="-1.247569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="-4.328897" y3="0.500925" z3="0.323556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-3.456304" y3="1.55257" z3="0.634841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-5.712889" y3="0.701148" z3="0.361373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-3.979905" y3="2.804005" z3="0.966337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-6.222386" y3="1.952358" z3="0.706689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-5.360071" y3="3.010643" z3="1.005876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="2.779909" y3="-2.167076" z3="-0.336478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="3.129248" y3="1.795005" z3="0.056444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="0.727682" y3="-2.057765" z3="1.056586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="5.053359" y3="-1.341394" z3="-1.062992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="5.213145" y3="-0.744121" z3="-2.726026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="6.030206" y3="0.097931" z3="-1.393307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                        </atomArray>
                        <bondArray/>
                        <formula concise="C18H21N2O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">356.26799999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/18C.2N.5O.S.21H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;2;3;4;5;6;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3481,-.4659,-2.0326;1.1504,.911,1.8929;5.7093,2.0104,.4442;5.2381,.2189,1.7566;-1.6793,-1.9075,1.2095;-3.8965,-.7711,.029;2.7604,-.1837,.543;-.3113,-.8867,-.2986;2.2415,-1.2172,-.3591;3.9083,.4831,-1.4877;3.6644,.837,.0177;.8955,-1.183,.4284;1.55,.0263,1.1644;5.1223,-.4413,-1.6799;4.055,1.7476,-2.3352;5.0139,1.0295,.8246;-1.5311,-1.2841,.1596;-2.7084,-.9241,-.7637;-2.9658,-2.0128,-1.819;-3.3471,-3.3797,-1.2476;-4.3289,.5009,.3236;-3.4563,1.5526,.6348;-5.7129,.7011,.3614;-3.9799,2.804,.9663;-6.2224,1.9524,.7067;-5.3601,3.0106,1.0059;2.7799,-2.1671,-.3365;3.1292,1.795,.0564;.7277,-2.0578,1.0566;5.0534,-1.3414,-1.063;5.2131,-.7441,-2.726;6.0302,.0979,-1.3933;4.2603,1.5033,-3.3815;3.1538,2.3657,-2.2877;4.8927,2.3236,-1.9321;-.2278,-.3305,-1.1411;-2.4892,.0205,-1.2729;-3.7637,-1.6414,-2.4721;-2.0662,-2.0948,-2.4412;-3.5517,-4.0848,-2.0582;-2.5476,-3.7961,-.6285;-4.2454,-3.304,-.629;-2.3828,1.395,.631;-6.3674,-.1287,.1146;-3.301,3.6173,1.206;-7.2979,2.102,.732;-5.7593,3.9851,1.2691;</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">0.3515488 0.0879821 0.0801080</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 dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.089818" y3="1.483628" z3="1.592097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="5.806112" y3="1.954223" z3="0.231692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.208159" y3="0.390717" z3="1.750118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-1.809728" y3="-1.726094" z3="1.135356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3707260 0.0879421 0.0787696</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="2.356443" y3="-0.750604" z3="-1.826543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.086582" y3="1.985871" z3="1.155132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="5.918436" y3="1.883461" z3="0.096373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.165263" y3="0.551226" z3="1.764216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-1.897318" y3="-1.51254" z3="1.026392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.043279" y3="-0.674184" z3="-0.495946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.652342" y3="0.30618" z3="0.552156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-0.438443" y3="-0.41217" z3="-0.345361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="2.071676" y3="-0.920585" z3="-0.012637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="4.004221" y3="0.13167" z3="-1.466601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="3.750537" y3="0.960931" z3="-0.156639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="0.684352" y3="-0.472535" z3="0.539777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.427079" y3="0.857517" z3="0.861228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="5.090258" y3="-0.938719" z3="-1.280639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="4.352547" y3="1.049418" z3="-2.637981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="5.072639" y3="1.155202" z3="0.67393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-1.665693" y3="-0.9164" z3="-0.019502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="-2.74725" y3="-0.660974" z3="-1.085415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-2.733879" y3="-1.748153" z3="-2.172038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-3.013543" y3="-3.166166" z3="-1.663279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="-4.462266" y3="0.406076" z3="0.236668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a22" x3="-3.631204" y3="1.435267" z3="0.700155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-5.832724" y3="0.427755" z3="0.533757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.185018" y3="2.478532" z3="1.449686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-5.546792" y3="2.504888" z3="1.748503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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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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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="5.229833" y3="1.632564" z3="-2.344474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="-0.350732" y3="0.186849" z3="-1.156326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="-2.572054" y3="0.315405" z3="-1.556247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-3.482221" y3="-1.461123" z3="-2.918163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="-1.758639" y3="-1.708413" z3="-2.669987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="-3.010513" y3="-3.872324" z3="-2.498777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="-2.258666" y3="-3.494887" z3="-0.942941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-3.99058" y3="-3.222761" z3="-1.176231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="-2.566043" y3="1.437482" z3="0.500884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="-6.45886" y3="-0.376605" z3="0.161502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a45" x3="-3.535236" y3="3.273389" z3="1.803706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a46" x3="-7.429589" y3="1.474931" z3="1.509552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a47" x3="-5.96546" y3="3.319157" z3="2.331328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C18H21N2O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">356.26799999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/18C.2N.5O.S.21H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;2;3;4;5;6;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3564,-.7506,-1.8265;1.0866,1.9859,1.1551;5.9184,1.8835,.0964;5.1653,.5512,1.7642;-1.8973,-1.5125,1.0264;-4.0433,-.6742,-.4959;2.6523,.3062,.5522;-.4384,-.4122,-.3454;2.0717,-.9206,-.0126;4.0042,.1317,-1.4666;3.7505,.9609,-.1566;.6844,-.4725,.5398;1.4271,.8575,.8612;5.0903,-.9387,-1.2806;4.3525,1.0494,-2.638;5.0726,1.1552,.6739;-1.6657,-.9164,-.0195;-2.7473,-.661,-1.0854;-2.7339,-1.7482,-2.172;-3.0135,-3.1662,-1.6633;-4.4623,.4061,.2367;-3.6312,1.4353,.7002;-5.8327,.4278,.5338;-4.185,2.4785,1.4497;-6.3665,1.4692,1.2876;-5.5468,2.5049,1.7485;2.4812,-1.858,.3673;3.4008,1.9612,-.4353;.3613,-1.0209,1.4253;4.8892,-1.5857,-.4224;5.1688,-1.5615,-2.1752;6.0526,-.4461,-1.113;4.5891,.4793,-3.5419;3.5352,1.7408,-2.8636;5.2298,1.6326,-2.3445;-.3507,.1868,-1.1563;-2.5721,.3154,-1.5562;-3.4822,-1.4611,-2.9182;-1.7586,-1.7084,-2.67;-3.0105,-3.8723,-2.4988;-2.2587,-3.4949,-.9429;-3.9906,-3.2228,-1.1762;-2.566,1.4375,.5009;-6.4589,-.3766,.1615;-3.5352,3.2734,1.8037;-7.4296,1.4749,1.5096;-5.9655,3.3192,2.3313;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 4.241607 0.000000 4.829461 4.947552 0.000000 4.741074 4.366329 2.263586 0.000000 5.178249 4.599904 8.572268 7.394834 0.000000 6.537031 6.009778 10.301852 9.560712 2.761430 0.000000 2.619648 2.374141 3.655533 2.800698 4.922607 6.847699 0.000000 3.181167 3.213687 6.773106 6.064649 2.284915 3.617481 3.297653 0.000000 1.843974 3.283532 4.761524 3.859237 4.145228 6.138972 1.470074 2.582613 0.000000 1.903454 4.338682 3.029171 3.458644 6.614122 8.145786 2.435859 4.614132 2.637419 0.000000 2.767929 3.141322 2.369570 2.420535 6.278208 7.970715 1.461890 4.412321 2.525750 1.570997 0.000000 2.910787 2.565972 5.756992 4.756669 2.825496 4.843953 2.116492 1.431008 1.559032 3.925831 3.455620 0.000000 3.267091 1.214702 4.670102 3.857878 4.086082 5.840620 1.378684 2.558932 2.083457 3.547860 2.538741 1.556924 0.000000 2.794126 5.524095 3.247575 3.390679 7.380913 9.170998 3.294289 5.631921 3.274140 1.536160 2.582033 4.789911 4.607921 0.000000 2.807657 5.092266 3.259498 4.504225 7.684534 8.834535 3.690538 5.508714 3.996962 1.528307 2.554859 5.086270 4.565047 2.517793 0.000000 4.154778 4.100027 1.256704 1.249836 7.471371 9.370978 2.567782 5.819591 3.712956 2.602116 1.573385 4.682370 3.662487 2.864464 3.390940 0.000000 4.412535 4.168688 8.085274 7.210932 1.225939 2.436921 4.524038 1.366226 3.737378 5.944786 5.733998 2.456119 3.672561 6.872688 6.851283 7.083608 0.000000 5.158002 5.169537 9.108506 8.496923 2.430489 1.423847 5.724738 2.437247 4.943714 6.808521 6.761246 3.801665 4.849769 7.844857 7.466124 8.218544 1.539863 0.000000 5.198639 6.293561 9.653852 9.120180 3.314407 2.382692 6.375962 3.223449 5.333033 7.030887 7.310856 4.545926 5.770943 7.916242 7.632885 8.801745 2.542881 1.537168 0.000000 5.890530 7.162259 10.410349 9.615591 3.348845 2.938196 7.004827 3.994064 5.798854 7.756509 8.065710 5.077749 6.502483 8.413057 8.542861 9.461665 3.095182 2.584729 1.532256 0.000000 7.217308 5.842006 10.486244 9.749040 3.299046 1.370852 7.122300 4.147220 6.671925 8.640476 8.240915 5.229867 5.939550 9.765316 9.293999 9.574278 3.104091 2.414080 3.664681 4.297617 0.000000 6.856686 4.771548 9.579198 8.904582 3.435456 2.459725 6.385898 3.834038 6.211357 8.043253 7.446421 4.721170 5.093718 9.253283 8.662118 8.708387 3.148250 2.892034 4.380507 5.209656 1.401684 0.000000 8.603604 7.119735 11.849057 11.067294 4.415297 2.340229 8.485957 5.529610 8.037171 10.042639 9.622880 6.578969 7.279881 11.156649 10.685791 10.930498 4.413275 3.650644 4.653895 5.068631 1.402458 2.426821 0.000000 7.996981 5.302758 10.211040 9.552026 4.619676 3.707451 7.230088 5.061144 7.269017 9.004229 8.237501 5.766064 5.871082 10.254902 9.572951 9.383881 4.475609 4.283738 5.752178 6.551757 2.417303 1.398895 2.785597 0.000000 9.524445 7.472136 12.349500 11.578042 5.378875 3.629384 9.123201 6.430229 8.865905 10.813250 10.232227 7.351453 7.829154 11.985450 11.422978 11.459881 5.431116 4.823669 5.959561 6.437116 2.420902 2.797870 1.392041 2.409128 0.000000 9.265004 6.680054 11.600308 10.888763 5.475384 4.171882 8.572710 6.244095 8.536776 10.353305 9.615285 7.010936 7.220523 11.583650 10.925042 10.758656 5.467539 5.088341 6.432066 7.086499 2.804791 2.431584 2.423190 1.394422 1.398936 0.000000 2.460623 4.164236 5.087819 3.867760 4.441350 6.686998 2.178754 3.335081 1.091220 3.105027 3.135561 2.275522 2.954503 3.219871 4.581069 3.986039 4.270042 5.557004 5.801528 6.002273 7.304472 6.951132 8.624057 8.025952 9.497331 9.240762 0.000000 3.221835 2.808089 2.574379 3.152670 6.501770 7.897001 2.067435 4.514475 3.201541 2.185196 1.095704 3.775276 2.606617 3.461031 2.566951 2.162222 5.841440 6.715394 7.376280 8.303089 8.043445 7.142422 9.409973 7.833553 9.930233 9.226210 4.009456 0.000000 3.824623 3.104741 6.409570 5.065990 2.345692 4.817848 2.787855 2.035975 2.236719 4.791858 4.232812 1.090450 2.232102 5.448989 6.060185 5.243691 2.491385 4.012003 4.801009 5.052825 5.168736 4.743265 6.423348 5.737205 7.175134 6.887754 2.512799 4.646776 0.000000 3.013969 5.450260 3.655633 3.069893 6.939884 8.979218 3.087541 5.455958 2.923879 2.196126 2.802280 4.454911 4.427627 1.093395 3.484337 2.957762 6.601335 7.720803 7.823012 8.154237 9.583973 9.109596 10.951216 10.117578 11.787637 11.417403 2.548774 3.846637 4.922930 0.000000 2.947647 6.351349 4.193988 4.470195 7.757788 9.405865 4.154446 6.009230 3.831436 2.173744 3.528274 5.354212 5.391868 1.092824 2.774375 3.937916 7.195417 8.041330 7.904920 8.353951 10.121588 9.730821 11.503473 10.814624 12.419334 12.114269 3.711517 4.308464 6.030582 1.775099 0.000000 3.776702 5.976625 2.628184 3.171777 8.301523 10.117285 3.860088 6.536358 4.157353 2.157481 2.862477 5.616966 5.195408 1.094023 2.729915 2.591808 7.809536 8.802514 8.945342 9.481377 10.635321 10.030102 12.030635 10.951229 12.793157 12.306184 4.115701 3.645101 6.258079 1.768878 1.775799 0.000000 3.072438 6.049733 4.120158 5.337782 8.179870 9.226386 4.532351 6.024009 4.555521 2.183981 3.520660 5.728268 5.434042 2.715748 1.094536 4.296949 7.312839 7.820261 7.775865 8.638222 9.808667 9.299571 11.190523 10.290658 12.013697 11.611515 5.018719 3.641326 6.693069 3.753061 2.523630 2.982948 0.000000 2.944804 4.712320 3.802843 5.048641 7.431569 8.298857 3.808521 5.173631 4.165651 2.181921 2.825267 4.960743 4.370195 3.479025 1.094043 3.901373 6.496049 6.956969 7.207781 8.270716 8.680578 8.009427 10.051066 8.874142 10.740107 10.214589 4.949768 2.442017 6.007856 4.342604 3.747979 3.766223 1.778203 0.000000 3.768835 5.434943 2.548500 4.249093 8.488269 9.732870 4.097953 6.348760 4.682947 2.127316 2.725074 5.780290 5.033703 2.786166 1.093544 3.059959 7.710447 8.395202 8.653305 9.562693 10.104620 9.371588 11.494171 10.185811 12.152928 11.560669 5.205007 2.664324 6.704772 3.763982 3.199088 2.552336 1.781659 1.775667 0.000000 2.942245 3.262697 6.614394 6.252083 3.169244 3.848686 3.457110 1.012019 2.898706 4.366341 4.291735 2.093551 2.771450 5.557583 5.006012 5.805213 2.058798 2.543055 3.233464 4.311644 4.346631 3.970713 5.741659 5.171543 6.618659 6.388300 3.810871 4.212119 2.937709 5.580143 5.878807 6.434683 5.493480 4.519941 5.885958 0.000000 5.049705 4.850531 8.790812 8.423014 3.235224 2.065921 5.633806 2.558888 5.047241 6.579453 6.507747 3.952006 4.704374 7.769158 7.046916 8.007514 2.168045 1.098040 2.159551 3.511084 2.606850 2.732624 3.874623 4.039356 4.880225 4.956235 5.827464 6.296007 4.390856 7.782727 7.989189 8.669546 7.433146 6.406194 7.951457 2.260694 0.000000 5.982179 7.024775 10.423340 10.037589 4.251361 2.607910 7.266315 4.121189 6.291267 7.790433 8.112037 5.504088 6.615218 8.743099 8.231944 9.640224 3.463919 2.130583 1.095037 2.168309 3.794717 4.637186 4.583500 5.923927 5.881698 6.462930 6.820158 8.077902 5.816517 8.736454 8.683479 9.757141 8.324691 7.713573 9.262824 3.952987 2.416458 0.000000 4.308445 6.031132 8.915817 8.526931 3.704162 3.318985 5.822160 2.971035 4.727949 6.168031 6.617654 4.218790 5.403913 7.030655 6.704718 8.127019 2.767851 2.141342 1.095730 2.171011 4.497700 4.974644 5.605832 6.355276 6.855078 7.185058 5.217661 6.714126 4.662396 7.018611 6.946676 8.064316 6.770533 6.321314 7.752860 2.804530 2.449062 1.758828 0.000000 6.245098 8.028430 10.935720 10.226642 4.385726 3.912293 7.670464 4.819274 6.381403 8.142717 8.634683 5.868850 7.304331 8.701286 8.857627 10.033914 4.085686 3.518475 2.166884 1.093949 5.281567 6.228077 5.970914 7.569887 7.357379 8.070993 6.513935 8.910253 5.907460 8.482093 8.505676 9.787720 8.819238 8.630538 9.911151 5.035225 4.314822 2.492445 2.505795 0.000000 5.441606 6.755095 9.842347 8.877751 2.817542 3.367642 6.387600 3.629526 5.122925 7.256025 7.522175 4.471512 5.981903 7.788114 8.199512 8.830948 2.802312 2.879249 2.188055 1.093976 4.633017 5.374946 5.508325 6.716936 6.818468 7.352071 5.182951 7.877554 4.312013 7.416772 7.773316 8.854440 8.333110 8.041755 9.183283 4.152220 3.872039 3.087845 2.534602 1.768716 0.000000 6.842453 7.638238 11.219698 10.330473 3.486854 2.638335 7.718106 4.605154 6.588241 8.674870 8.858202 5.688886 7.081733 9.364260 9.486621 10.233846 3.473100 2.849012 2.178394 1.093169 3.922656 5.034601 4.432135 6.279968 5.807734 6.616784 6.791881 9.058393 5.527666 9.060874 9.362308 10.420137 9.639118 9.171756 10.485943 4.987417 3.830829 2.529056 3.083199 1.769630 1.768616 0.000000 5.868178 3.751059 8.505816 7.883816 3.070176 2.763156 5.339852 2.943472 5.228062 6.981728 6.368566 3.770245 4.051078 8.212131 7.607230 7.645855 2.573362 2.636797 4.161844 5.106607 2.174688 1.083642 3.419332 2.145947 3.881157 3.403053 6.029341 6.062452 3.932856 8.097759 8.716856 8.968465 8.273938 6.974011 8.301193 3.036121 2.343262 4.575060 4.539051 6.114700 5.148532 5.153629 0.000000 9.044433 7.968833 12.582114 11.770718 4.779754 2.521076 9.145098 6.041821 8.549637 10.601186 10.301554 7.153864 8.012534 11.652376 11.258648 11.644076 4.826862 3.925776 4.604567 4.793922 2.145840 3.401275 1.085180 3.870605 2.164159 3.413714 9.064342 10.150542 6.966129 11.427272 11.919207 12.576393 11.683535 10.654372 12.121973 6.274024 4.305438 4.418246 5.646514 5.584643 5.346505 3.997818 4.308145 0.000000 8.005192 4.841441 9.706636 9.116491 5.117823 4.596721 6.975445 5.271808 7.233670 8.798223 7.891318 5.782247 5.599042 10.082369 9.321574 8.936365 4.936963 4.944407 6.454812 7.332123 3.396539 2.146096 3.871545 1.085977 3.396697 2.154066 8.036926 7.405586 5.810933 9.976908 10.722338 10.689626 10.118640 8.609508 9.834945 5.331940 4.578938 6.686888 6.927379 8.357506 7.415070 7.161518 2.450966 4.956498 0.000000 10.575867 8.538844 13.428840 12.631247 6.305906 4.484174 10.194505 7.475157 9.916129 11.890915 11.315283 8.400543 8.901803 13.052105 12.498073 12.534202 6.424871 5.763701 6.781745 7.148993 3.401131 3.883868 2.144466 3.396769 1.086029 2.159360 10.518444 11.014312 8.181339 12.839549 13.472846 13.868573 13.075052 11.807692 13.234022 7.673088 5.859972 6.618670 7.730582 8.011746 7.579727 6.411593 4.967182 2.487517 4.299648 0.000000 10.154059 7.272715 12.177160 11.483730 6.449646 5.256903 9.301075 7.185776 9.384303 11.134581 10.303000 7.861716 7.929092 12.385665 11.675059 11.369666 6.477217 6.154060 7.510063 8.168850 3.890146 3.414457 3.407211 2.157294 2.161615 1.085358 10.099849 9.860221 7.725597 12.225623 12.965415 13.056570 12.407977 10.942623 12.249176 7.314387 5.970843 7.521616 8.245420 9.153088 8.419760 7.681134 4.295027 4.313959 2.487262 2.494025 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3892837 0.0876877 0.0774478</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="2.34436" y3="-0.76863" z3="-1.802062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.205732" y3="2.11706" z3="1.066674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="6.024614" y3="1.768737" z3="0.069259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.216584" y3="0.47081" z3="1.742082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-1.884673" y3="-1.415801" z3="1.012732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.049775" y3="-0.621188" z3="-0.535056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.690187" y3="0.341221" z3="0.543774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-0.442519" y3="-0.259969" z3="-0.329121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="2.053499" y3="-0.873738" z3="0.014403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="4.030906" y3="0.042773" z3="-1.473071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="3.823178" y3="0.918944" z3="-0.182948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="0.687537" y3="-0.341687" z3="0.549024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.48999" y3="0.962907" z3="0.817959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="5.069774" y3="-1.070568" z3="-1.264882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="4.41327" y3="0.913155" z3="-2.671224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="5.151775" y3="1.062996" z3="0.643165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-1.670378" y3="-0.765324" z3="-0.003468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="-2.743284" y3="-0.54495" z3="-1.089561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-2.656862" y3="-1.62218" z3="-2.183971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-2.876818" y3="-3.055386" z3="-1.690014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="-4.526182" y3="0.407331" z3="0.236628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-3.793216" y3="1.535724" z3="0.62644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-5.865283" y3="0.274656" z3="0.634041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.409861" y3="2.516012" z3="1.411896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-6.461957" y3="1.256124" z3="1.419398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-5.737981" y3="2.386459" z3="1.814131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="2.420459" y3="-1.816503" z3="0.423241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="3.525116" y3="1.928625" z3="-0.486237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="0.356486" y3="-0.845979" z3="1.459276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="4.845139" y3="-1.68407" z3="-0.388299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="5.112534" y3="-1.720168" z3="-2.142624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="6.055215" y3="-0.619223" z3="-1.116252">
                              <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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                        <bondArray/>
                        <formula concise="C18H21N2O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">356.26799999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/18C.2N.5O.S.21H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;2;3;4;5;6;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3444,-.7686,-1.8021;1.2057,2.1171,1.0667;6.0246,1.7687,.0693;5.2166,.4708,1.7421;-1.8847,-1.4158,1.0127;-4.0498,-.6212,-.5351;2.6902,.3412,.5438;-.4425,-.26,-.3291;2.0535,-.8737,.0144;4.0309,.0428,-1.4731;3.8232,.9189,-.1829;.6875,-.3417,.549;1.49,.9629,.818;5.0698,-1.0706,-1.2649;4.4133,.9132,-2.6712;5.1518,1.063,.6432;-1.6704,-.7653,-.0035;-2.7433,-.545,-1.0896;-2.6569,-1.6222,-2.184;-2.8768,-3.0554,-1.69;-4.5262,.4073,.2366;-3.7932,1.5357,.6264;-5.8653,.2747,.634;-4.4099,2.516,1.4119;-6.462,1.2561,1.4194;-5.738,2.3865,1.8141;2.4205,-1.8165,.4232;3.5251,1.9286,-.4862;.3565,-.846,1.4593;4.8451,-1.6841,-.3883;5.1125,-1.7202,-2.1426;6.0552,-.6192,-1.1163;4.609,.3082,-3.5619;3.6288,1.6384,-2.9064;5.3226,1.4595,-2.4055;-.3633,.3388,-1.1405;-2.6001,.4408,-1.5532;-3.4049,-1.3672,-2.9421;-1.6763,-1.5321,-2.6643;-2.8217,-3.7538,-2.5302;-2.1212,-3.3518,-.9566;-3.8595,-3.1632,-1.2237;-2.7577,1.6704,.339;-6.4172,-.6036,.3151;-3.8342,3.3878,1.7087;-7.4989,1.1393,1.7206;-6.2049,3.1534,2.4237;</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">0.4026624 0.0857111 0.0761687</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 dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.132052" y3="1.901623" z3="1.256459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="5.921295" y3="1.880474" z3="0.191439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.191628" y3="0.431688" z3="1.77279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-1.885937" y3="-1.519587" z3="1.040249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.048966" y3="-0.67811" z3="-0.458436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3884446 0.0867899 0.0771072</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="2.351232" y3="-0.725234" z3="-1.839172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.172455" y3="1.994192" z3="1.189489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="5.95573" y3="1.848238" z3="0.134653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.208006" y3="0.446762" z3="1.751209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-1.907018" y3="-1.426896" z3="1.041498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.052343" y3="-0.645057" z3="-0.50892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.67978" y3="0.276562" z3="0.557473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-0.446521" y3="-0.323423" z3="-0.326129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="2.060221" y3="-0.919187" z3="-0.033603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="4.020156" y3="0.09587" z3="-1.473001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="3.792277" y3="0.919299" z3="-0.151553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="0.688509" y3="-0.441904" z3="0.54143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.469467" y3="0.86243" z3="0.865996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="5.077644" y3="-1.006625" z3="-1.301349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="4.392382" y3="1.017364" z3="-2.636876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="5.115342" y3="1.080181" z3="0.676646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-1.678008" y3="-0.816864" z3="0.003062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="-2.752447" y3="-0.594191" z3="-1.08145">
                              <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="-2.919888" y3="-3.109183" z3="-1.657931">
                              <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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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-5.846731" y3="0.323292" z3="0.646083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a24" x3="-4.332079" y3="2.554737" z3="1.33976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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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="a36" x3="-0.345774" y3="0.226949" z3="-1.168538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="-2.593468" y3="0.381935" z3="-1.558423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="-1.7108" y3="-1.60906" z3="-2.657594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="-2.884778" y3="-3.815093" z3="-2.492818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-3.898099" y3="-3.19913" z3="-1.178537">
                              <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="a44" x3="-6.419827" y3="-0.554002" z3="0.363532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a45" x3="-3.731865" y3="3.419338" z3="1.607847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a46" x3="-7.451846" y3="1.263982" z3="1.711812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a47" x3="-6.104852" y3="3.268164" z3="2.339514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C18H21N2O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">356.26799999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/18C.2N.5O.S.21H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;2;3;4;5;6;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3512,-.7252,-1.8392;1.1725,1.9942,1.1895;5.9557,1.8482,.1347;5.208,.4468,1.7512;-1.907,-1.4269,1.0415;-4.0523,-.6451,-.5089;2.6798,.2766,.5575;-.4465,-.3234,-.3261;2.0602,-.9192,-.0336;4.0202,.0959,-1.473;3.7923,.9193,-.1516;.6885,-.4419,.5414;1.4695,.8624,.866;5.0776,-1.0066,-1.3013;4.3924,1.0174,-2.6369;5.1153,1.0802,.6766;-1.678,-.8169,.0031;-2.7524,-.5942,-1.0815;-2.6874,-1.6836,-2.1666;-2.9199,-3.1092,-1.6579;-4.5092,.4142,.2338;-3.7458,1.5342,.583;-5.8467,.3233,.6461;-4.3321,2.5547,1.3398;-6.4148,1.346,1.3995;-5.6611,2.4714,1.7512;2.4421,-1.8741,.3315;3.4558,1.927,-.4198;.3826,-1.006,1.4251;4.8545,-1.6581,-.4523;5.1392,-1.6198,-2.204;6.0533,-.5444,-1.1254;4.5785,.449,-3.5533;3.6051,1.7509,-2.8335;5.3049,1.553,-2.3609;-.3458,.2269,-1.1685;-2.5935,.3819,-1.5584;-3.4396,-1.4271,-2.9206;-1.7108,-1.6091,-2.6576;-2.8848,-3.8151,-2.4928;-2.1595,-3.4089,-.9311;-3.8981,-3.1991,-1.1785;-2.7076,1.6259,.2872;-6.4198,-.554,.3635;-3.7319,3.4193,1.6078;-7.4518,1.264,1.7118;-6.1049,3.2682,2.3395;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 4.237638 0.000000 4.848830 4.900378 0.000000 4.735564 4.358411 2.266380 0.000000 5.188764 4.605311 8.565727 7.391742 0.000000 6.540777 6.094976 10.334033 9.594494 2.759979 0.000000 2.618291 2.371018 3.657977 2.801054 4.916784 6.878085 0.000000 3.205958 3.207728 6.776227 6.073071 2.284975 3.624750 3.303709 0.000000 1.839126 3.282051 4.781416 3.867806 4.141569 6.137142 1.470727 2.593118 0.000000 1.895679 4.336114 3.066234 3.453932 6.616110 8.163557 2.439689 4.630585 2.635062 0.000000 2.762093 3.133251 2.371786 2.418281 6.277736 8.007058 1.467474 4.420661 2.528628 1.573591 0.000000 2.917566 2.566856 5.757937 4.762263 2.820821 4.860059 2.116982 1.433523 1.562068 3.930268 3.459260 0.000000 3.258238 1.213981 4.651155 3.864332 4.083192 5.886704 1.379596 2.549199 2.081448 3.544649 2.536551 1.554517 0.000000 2.793162 5.519029 3.314118 3.383407 7.379096 9.171441 3.294168 5.651037 3.274090 1.537284 2.585224 4.793668 4.605398 0.000000 2.799871 5.095409 3.288735 4.499568 7.693327 8.865958 3.699413 5.527408 3.995777 1.530460 2.558627 5.094092 4.564816 2.519871 0.000000 4.150804 4.079802 1.260920 1.250796 7.465393 9.403641 2.567483 5.823228 3.719636 2.605626 1.569171 4.683149 3.657277 2.875526 3.392056 0.000000 4.431365 4.175498 8.086659 7.215952 1.225942 2.434975 4.526950 1.366899 3.739810 5.956586 5.741271 2.455777 3.670324 6.883047 6.869011 7.085345 0.000000 5.161284 5.221278 9.125608 8.513304 2.432089 1.421305 5.740502 2.441540 4.936130 6.818918 6.781502 3.807506 4.872252 7.844028 7.487659 8.233865 1.542779 0.000000 5.139423 6.299863 9.616329 9.067821 3.311610 2.385281 6.330059 3.202979 5.260612 6.974179 7.267877 4.502457 5.740965 7.842389 7.592105 8.752466 2.545110 1.539044 0.000000 5.787984 7.134389 10.323080 9.504191 3.338100 2.945267 6.908514 3.956223 5.677677 7.646618 7.971888 4.997208 6.435087 8.276981 8.453166 9.357668 3.091260 2.585643 1.531323 0.000000 7.256762 5.974160 10.563165 9.834983 3.288306 1.371969 7.197541 4.166852 6.708663 8.704246 8.325721 5.276671 6.028649 9.812355 9.372426 9.657681 3.095821 2.415117 3.671725 4.303310 0.000000 6.938726 4.976794 9.716949 9.094930 3.515631 2.456761 6.547546 3.893926 6.333192 8.161252 7.598697 4.854885 5.265958 9.373358 8.767252 8.873252 3.184304 2.878791 4.362948 5.221630 1.399744 0.000000 8.630324 7.235756 11.911554 11.110525 4.329071 2.343408 8.527099 5.525007 8.032784 10.094439 9.690301 6.580717 7.339331 11.176007 10.774924 10.988215 4.369402 3.660702 4.681902 5.065252 1.402600 2.425768 0.000000 8.095089 5.535041 10.382218 9.778859 4.671539 3.706015 7.414056 5.114348 7.403768 9.149726 8.420442 5.901143 6.061872 10.402002 9.710477 9.584770 4.494279 4.274721 5.741364 6.562044 2.415890 1.399211 2.784726 0.000000 9.571995 7.617835 12.445211 11.662887 5.304476 3.631492 9.195916 6.433165 8.888842 10.895106 10.333112 7.374987 7.917122 12.037719 11.541083 11.555882 5.391247 4.830381 5.982425 6.435145 2.420477 2.797495 1.391504 2.408859 0.000000 9.343800 6.873179 11.745304 11.056051 5.458316 4.172346 8.707029 6.270409 8.619753 10.476890 9.767072 7.090005 7.363231 11.693379 11.065351 10.918866 5.452843 5.087432 6.438650 7.090778 2.803848 2.431318 2.422817 1.393750 1.399416 0.000000 2.457598 4.160724 5.122486 3.879704 4.429329 6.662925 2.175493 3.343815 1.091290 3.102747 3.139933 2.273822 2.952990 3.219417 4.579855 3.999116 4.266247 5.533335 5.708636 5.851001 7.318854 7.068940 8.580918 8.156010 9.484455 9.303776 0.000000 3.204583 2.794259 2.561869 3.158236 6.491840 7.936998 2.069115 4.505717 3.193388 2.186542 1.095747 3.767450 2.594625 3.466106 2.572994 2.161779 5.836422 6.733265 7.336726 8.218641 8.133683 7.281679 9.499750 8.008815 10.053716 9.387619 4.005032 0.000000 3.822238 3.111298 6.393041 5.049845 2.359416 4.851766 2.770280 2.054283 2.224763 4.779584 4.221139 1.092036 2.232627 5.429227 6.055687 5.225955 2.510805 4.034970 4.773315 4.983493 5.231203 4.919917 6.417066 5.908834 7.192908 6.980310 2.488172 4.631434 0.000000 3.009961 5.439864 3.721790 3.067732 6.928407 8.964429 3.080899 5.467899 2.920482 2.194155 2.803881 4.452192 4.421467 1.093196 3.484818 2.973351 6.602158 7.706690 7.734308 7.999997 9.614725 9.231884 10.938390 10.264135 11.808957 11.510231 2.545691 3.848445 4.893601 0.000000 2.950626 6.349146 4.261812 4.463047 7.760139 9.397241 4.155786 6.033851 3.831654 2.174881 3.531803 5.360361 5.390101 1.092924 2.774843 3.948208 7.210430 8.036811 7.826982 8.213751 10.157321 9.831513 11.514752 10.940302 12.461030 12.207700 3.710470 4.312450 6.014307 1.775055 0.000000 3.774625 5.968776 2.705930 3.157827 8.297078 10.124970 3.858363 6.552547 4.156617 2.159780 2.864132 5.618740 5.191990 1.093883 2.735424 2.601253 7.818018 8.806039 8.875960 9.347751 10.692657 10.161815 12.062453 11.114797 12.860965 12.433740 4.114786 3.654198 6.234967 1.769345 1.776333 0.000000 3.045943 6.040107 4.178021 5.341757 8.166580 9.217182 4.531384 6.021797 4.538941 2.182697 3.522973 5.717743 5.419157 2.727526 1.094325 4.310366 7.307115 7.806464 7.698334 8.513441 9.845255 9.358446 11.239921 10.381447 12.090837 11.707995 5.005238 3.642009 6.671317 3.759294 2.532800 3.009478 0.000000 2.948220 4.707628 3.787484 5.028898 7.449669 8.353493 3.811656 5.196676 4.165986 2.182269 2.814169 4.970429 4.363120 3.481329 1.093838 3.879688 6.523100 6.999114 7.199752 8.220562 8.777073 8.108976 10.172659 9.003422 10.884952 10.363484 4.950754 2.424805 6.010003 4.341904 3.756474 3.765619 1.777744 0.000000 3.766531 5.466016 2.595904 4.259448 8.512823 9.788743 4.127674 6.382812 4.696398 2.135938 2.751544 5.806417 5.059700 2.779576 1.093499 3.080002 7.743759 8.436137 8.625004 9.480366 10.214977 9.517472 11.615219 10.371601 12.310012 11.747615 5.214354 2.706890 6.716462 3.762563 3.180984 2.546742 1.779968 1.775329 0.000000 2.937728 3.314884 6.635950 6.278353 3.171269 3.864472 3.483612 1.011292 2.896639 4.378495 4.317068 2.107391 2.799689 5.563525 5.023036 5.827221 2.058408 2.544392 3.182723 4.242092 4.397217 4.041915 5.793329 5.253645 6.684365 6.466459 3.799550 4.231193 2.962681 5.577549 5.879433 6.445584 5.475835 4.550165 5.925401 0.000000 5.074909 4.932805 8.837722 8.474719 3.240783 2.069900 5.682892 2.573997 5.067032 6.620358 6.560928 3.982394 4.755640 7.800009 7.097107 8.056602 2.171041 1.097999 2.155295 3.507757 2.623570 2.690992 3.930268 4.017873 4.927646 4.972916 5.832517 6.346468 4.436745 7.801101 8.013620 8.707064 7.444524 6.474738 8.024942 2.286517 0.000000 5.932549 7.061741 10.408330 10.005843 4.248117 2.608267 7.241912 4.111853 6.232169 7.749969 8.091491 5.476932 6.608955 8.679931 8.209445 9.613138 3.467408 2.132634 1.095441 2.166495 3.805838 4.597641 4.645345 5.899305 5.933399 6.477562 6.735676 8.065365 5.802670 8.656587 8.610804 9.701376 8.258868 7.728788 9.255245 3.921332 2.417400 0.000000 4.236870 6.008047 8.861447 8.457767 3.708769 3.320982 5.759290 2.947370 4.645628 6.095400 6.554136 4.165656 5.351452 6.948763 6.644348 8.058871 2.776282 2.144578 1.095635 2.170620 4.503842 4.952083 5.635085 6.339333 6.878981 7.189747 5.123611 6.648739 4.627573 6.925934 6.865034 7.985174 6.677797 6.291177 7.701085 2.729746 2.439537 1.758077 0.000000 6.114760 7.985507 10.822732 10.083072 4.376174 3.917676 7.550512 4.778222 6.235947 8.000861 8.513464 5.775245 7.219439 8.526855 8.736730 9.900058 4.083515 3.519046 2.165287 1.093883 5.287703 6.230374 5.979306 7.573511 7.365338 8.077096 6.334027 8.801855 5.823847 8.289293 8.323904 9.615464 8.660679 8.556550 9.793094 4.953622 4.309641 2.488632 2.504388 0.000000 5.326676 6.692712 9.727816 8.737336 2.807715 3.376404 6.262362 3.580585 4.980989 7.124980 7.400323 4.368367 5.885858 7.634415 8.088811 8.698281 2.797008 2.880445 2.186736 1.093785 4.636158 5.407758 5.478382 6.741081 6.793290 7.350774 5.012437 7.763088 4.217606 7.245027 7.621842 8.700218 8.195122 7.967018 9.076476 4.070083 3.866854 3.086138 2.534110 1.769192 0.000000 6.753572 7.634701 11.148917 10.237046 3.468974 2.644895 7.639546 4.572711 6.481559 8.581521 8.783966 5.621170 7.034710 9.240461 9.414757 10.148711 3.464127 2.847394 2.176861 1.093072 3.927342 5.052836 4.419713 6.295804 5.799853 6.621648 6.650873 8.996291 5.469328 8.916828 9.231414 10.299587 9.528947 9.139998 10.424781 4.935295 3.830197 2.526857 3.082241 1.770188 1.768619 0.000000 5.970025 4.000586 8.667534 8.135773 3.244950 2.756712 5.560380 3.047727 5.414123 7.120543 6.552888 3.984245 4.285549 8.370420 7.702617 7.851631 2.666091 2.608464 4.120028 5.123456 2.171831 1.083395 3.417567 2.146979 3.880628 3.403130 6.226676 6.211131 4.215596 8.277497 8.849477 9.135647 8.319957 7.043073 8.439088 3.107172 2.228628 4.488449 4.486697 6.112650 5.209069 5.181389 0.000000 9.045037 8.050977 12.608630 11.753028 4.646184 2.524766 9.139491 6.017407 8.497193 10.620189 10.330682 7.111445 8.031170 11.626200 11.330291 11.654558 4.762759 3.941987 4.648497 4.781718 2.145874 3.399918 1.085320 3.869879 2.164066 3.413832 8.959766 10.212603 6.899612 11.357582 11.888631 12.561724 11.717956 10.771861 12.220127 6.312784 4.383025 4.519904 5.693441 5.593748 5.289338 3.966584 4.305635 0.000000 8.127945 5.124297 9.924121 9.422211 5.209300 4.593770 7.217307 5.342473 7.420608 8.979471 8.121478 5.965412 5.843114 10.279107 9.475788 9.198472 4.973839 4.929503 6.432547 7.344808 3.394590 2.145701 3.870807 1.086123 3.397152 2.154328 8.232081 7.615828 6.045305 10.185778 10.891232 10.905607 10.223621 8.737330 10.044785 5.418974 4.532884 6.639255 6.896628 8.358829 7.452769 7.183015 2.451446 4.955895 0.000000 10.614462 8.670905 13.512657 12.686263 6.199618 4.486948 10.244869 7.466434 9.914238 11.963041 11.402686 8.399120 8.970311 13.085218 12.619733 12.611090 6.370788 5.774034 6.813980 7.142715 3.400882 3.883566 2.144078 3.396677 1.086104 2.160123 10.471052 11.133740 8.161735 12.832293 13.497572 13.917979 13.157301 11.964679 13.394234 7.737449 5.922524 6.693219 7.765673 8.020850 7.538568 6.395514 4.966727 2.487567 4.300538 0.000000 10.242754 7.476948 12.342417 11.674210 6.430416 5.257344 9.449609 7.212618 9.478081 11.274507 10.472619 7.946538 8.082643 12.513110 11.833109 11.551847 6.460914 6.152999 7.516930 8.172767 3.889149 3.414224 3.406847 2.156666 2.162064 1.085303 10.174734 10.040839 7.822516 12.335698 13.075340 13.204660 12.522252 11.106127 12.458675 7.397459 5.987825 7.537740 8.250217 9.159304 8.417021 7.685853 4.295379 4.314240 2.487821 2.495025 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3956758 0.0863800 0.0767355</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="2.338445" y3="-0.737728" z3="-1.823483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.21172" y3="2.053195" z3="1.158086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="5.982756" y3="1.81699" z3="0.101147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.225032" y3="0.43918" z3="1.734241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-1.919693" y3="-1.363698" z3="1.039167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.05369" y3="-0.618147" z3="-0.54614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.686806" y3="0.296195" z3="0.557904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-0.451021" y3="-0.257982" z3="-0.317937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="2.043742" y3="-0.895862" z3="-0.016163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="4.019584" y3="0.060145" z3="-1.471509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="3.806438" y3="0.911068" z3="-0.165655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="0.680475" y3="-0.383221" z3="0.550527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.487142" y3="0.909867" z3="0.857398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="5.05874" y3="-1.056477" z3="-1.278399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="4.408347" y3="0.954347" z3="-2.651321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="5.134842" y3="1.066281" z3="0.654876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-1.682071" y3="-0.76015" z3="-0.001235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="-2.746969" y3="-0.550256" z3="-1.098522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-2.655907" y3="-1.639258" z3="-2.181739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-2.868558" y3="-3.067378" z3="-1.672534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="-4.523382" y3="0.41535" z3="0.223691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-3.792082" y3="1.559168" z3="0.564918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-5.845887" y3="0.272163" z3="0.668539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.395172" y3="2.550344" z3="1.347118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-6.430485" y3="1.266091" z3="1.447017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-5.709056" y3="2.414796" z3="1.791437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="2.405198" y3="-1.852837" z3="0.364278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="3.483226" y3="1.917609" z3="-0.454176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="0.360962" y3="-0.926459" z3="1.441344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="4.822046" y3="-1.691183" z3="-0.420457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="5.1140" y3="-1.684277" z3="-2.171345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="6.041241" y3="-0.607419" z3="-1.106158">
                              <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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                           <atom elementType="H" id="a45" x3="-3.819864" y3="3.433737" z3="1.608502">
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                           <atom elementType="H" id="a46" x3="-7.455569" y3="1.143709" z3="1.784465">
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                           <atom elementType="H" id="a47" x3="-6.166377" y3="3.189532" z3="2.398483">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C18H21N2O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">356.26799999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/18C.2N.5O.S.21H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;2;3;4;5;6;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3384,-.7377,-1.8235;1.2117,2.0532,1.1581;5.9828,1.817,.1011;5.225,.4392,1.7342;-1.9197,-1.3637,1.0392;-4.0537,-.6181,-.5461;2.6868,.2962,.5579;-.451,-.258,-.3179;2.0437,-.8959,-.0162;4.0196,.0601,-1.4715;3.8064,.9111,-.1657;.6805,-.3832,.5505;1.4871,.9099,.8574;5.0587,-1.0565,-1.2784;4.4083,.9543,-2.6513;5.1348,1.0663,.6549;-1.6821,-.7601,-.0012;-2.747,-.5503,-1.0985;-2.6559,-1.6393,-2.1817;-2.8686,-3.0674,-1.6725;-4.5234,.4153,.2237;-3.7921,1.5592,.5649;-5.8459,.2722,.6685;-4.3952,2.5503,1.3471;-6.4305,1.2661,1.447;-5.7091,2.4148,1.7914;2.4052,-1.8528,.3643;3.4832,1.9176,-.4542;.361,-.9265,1.4413;4.822,-1.6912,-.4205;5.114,-1.6843,-2.1713;6.0412,-.6074,-1.1062;4.5864,.3662,-3.5568;3.633,1.6964,-2.8622;5.3287,1.481,-2.3844;-.3351,.2696,-1.1731;-2.5946,.4274,-1.5747;-3.4057,-1.3955,-2.9423;-1.6768,-1.5484,-2.6647;-2.8158,-3.7742,-2.5056;-2.1086,-3.3534,-.9395;-3.8486,-3.1726,-1.1999;-2.766,1.6917,.2438;-6.394,-.6226,.3911;-3.8199,3.4337,1.6085;-7.4556,1.1437,1.7845;-6.1664,3.1895,2.3985;</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">0.4007311 0.0860519 0.0765078</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="2.334001" y3="-0.727615" z3="-1.828279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.204019" y3="2.019862" z3="1.201009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="5.964413" y3="1.83458" z3="0.108119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.225466" y3="0.437594" z3="1.733175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-1.922821" y3="-1.381421" z3="1.0413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3985492 0.0863583 0.0767513</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="2.330597" y3="-0.732867" z3="-1.82277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.213442" y3="2.046997" z3="1.181168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="5.972535" y3="1.828572" z3="0.094454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.225404" y3="0.449821" z3="1.731059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-1.925837" y3="-1.362907" z3="1.036327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.053116" y3="-0.614425" z3="-0.559991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.684753" y3="0.293271" z3="0.562144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-0.45461" y3="-0.251035" z3="-0.311492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="2.038718" y3="-0.895772" z3="-0.015618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="4.012409" y3="0.064408" z3="-1.470513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="3.798694" y3="0.914076" z3="-0.164846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="0.677093" y3="-0.384295" z3="0.55639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.486495" y3="0.905878" z3="0.870559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="5.051029" y3="-1.052745" z3="-1.277784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="4.401774" y3="0.958898" z3="-2.649669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="5.128912" y3="1.076292" z3="0.651814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-1.683933" y3="-0.761434" z3="-0.00446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="-2.743156" y3="-0.553759" z3="-1.106826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a19" x3="-2.651575" y3="-1.648418" z3="-2.184394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-2.875359" y3="-3.073199" z3="-1.67033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a22" x3="-3.779806" y3="1.554647" z3="0.56393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.377308" y3="2.545227" z3="1.350988">
                              <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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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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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="a36" x3="-0.329105" y3="0.260602" z3="-1.175118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="-2.584692" y3="0.421131" z3="-1.586783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-3.395966" y3="-1.403703" z3="-2.949829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-3.857505" y3="-3.170134" z3="-1.200386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="-2.752472" y3="1.681786" z3="0.244601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="-6.393964" y3="-0.611543" z3="0.378517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a45" x3="-3.79723" y3="3.42399" z3="1.617341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a46" x3="-7.445991" y3="1.154204" z3="1.780256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a47" x3="-6.145671" y3="3.189392" z3="2.404404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C18H21N2O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">356.26799999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/18C.2N.5O.S.21H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;2;3;4;5;6;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3306,-.7329,-1.8228;1.2134,2.047,1.1812;5.9725,1.8286,.0945;5.2254,.4498,1.7311;-1.9258,-1.3629,1.0363;-4.0531,-.6144,-.56;2.6848,.2933,.5621;-.4546,-.251,-.3115;2.0387,-.8958,-.0156;4.0124,.0644,-1.4705;3.7987,.9141,-.1648;.6771,-.3843,.5564;1.4865,.9059,.8706;5.051,-1.0527,-1.2778;4.4018,.9589,-2.6497;5.1289,1.0763,.6518;-1.6839,-.7614,-.0045;-2.7432,-.5538,-1.1068;-2.6516,-1.6484,-2.1844;-2.8754,-3.0732,-1.6703;-4.5175,.4166,.2165;-3.7798,1.5546,.5639;-5.8408,.2786,.6604;-4.3773,2.5452,1.351;-6.4202,1.2724,1.4433;-5.6924,2.4151,1.7937;2.3994,-1.8544,.3615;3.4696,1.9187,-.4532;.3556,-.9322,1.4438;4.8181,-1.684,-.4163;5.1019,-1.6838,-2.1687;6.035,-.6042,-1.1121;4.5866,.3709,-3.5539;3.624,1.6974,-2.8647;5.3182,1.49,-2.3782;-.3291,.2606,-1.1751;-2.5847,.4211,-1.5868;-3.396,-1.4037,-2.9498;-1.6696,-1.5657,-2.6633;-2.8246,-3.7839,-2.5003;-2.1197,-3.3615,-.9338;-3.8575,-3.1701,-1.2004;-2.7525,1.6818,.2446;-6.394,-.6115,.3785;-3.7972,3.424,1.6173;-7.446,1.1542,1.7803;-6.1457,3.1894,2.4044;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 4.242561 0.000000 4.847724 4.886472 0.000000 4.733747 4.353067 2.266635 0.000000 5.166103 4.637187 8.570702 7.410053 0.000000 6.508489 6.152352 10.339739 9.616260 2.762928 0.000000 2.620344 2.371392 3.658605 2.801032 4.921922 6.890716 0.000000 3.205230 3.208018 6.767403 6.076658 2.284160 3.625334 3.303802 0.000000 1.837806 3.282266 4.786343 3.875109 4.128256 6.122576 1.471392 2.592279 0.000000 1.894261 4.335468 3.066511 3.445281 6.601836 8.145094 2.438594 4.625699 2.633272 0.000000 2.759791 3.127106 2.372577 2.417745 6.276761 8.008956 1.467916 4.412435 2.528900 1.572379 0.000000 2.918216 2.566943 5.757766 4.771030 2.821926 4.865608 2.118921 1.432386 1.562954 3.928614 3.456927 0.000000 3.263743 1.213750 4.645241 3.863663 4.101082 5.919888 1.380663 2.550212 2.082355 3.545269 2.533456 1.555114 0.000000 2.792863 5.511979 3.321777 3.367677 7.357171 9.142909 3.285781 5.646992 3.269819 1.537500 2.583672 4.789816 4.599727 0.000000 2.799215 5.101444 3.279303 4.486458 7.682188 8.850269 3.702292 5.524081 3.995255 1.530400 2.557354 5.094726 4.570960 2.519981 0.000000 4.150565 4.068585 1.260268 1.251618 7.474425 9.414703 2.568088 5.819404 3.726097 2.602836 1.569307 4.686268 3.652957 2.874407 3.382646 0.000000 4.407212 4.205685 8.083280 7.226210 1.226183 2.437879 4.529775 1.366020 3.725091 5.939667 5.735177 2.455856 3.687438 6.860461 6.855108 7.086804 0.000000 5.127145 5.258661 9.114924 8.518140 2.432249 1.420811 5.741525 2.441647 4.916709 6.793530 6.770352 3.806981 4.891884 7.812011 7.464484 8.229175 1.542819 0.000000 5.078488 6.318343 9.573812 9.043239 3.313797 2.381626 6.307933 3.207350 5.221964 6.917520 7.228480 4.493321 5.742890 7.778616 7.534210 8.718033 2.544638 1.538771 0.000000 5.709848 7.146030 10.267767 9.465911 3.339563 2.943728 6.872547 3.958671 5.623825 7.571384 7.918827 4.980803 6.427669 8.189258 8.376967 9.310154 3.088506 2.585071 1.531124 0.000000 7.237145 6.035930 10.585334 9.859988 3.248957 1.371723 7.211602 4.151098 6.690315 8.702259 8.339781 5.266961 6.059306 9.795337 9.384146 9.678739 3.076651 2.416828 3.675627 4.293668 0.000000 6.947379 5.055286 9.767476 9.147493 3.488908 2.458205 6.586470 3.883784 6.340004 8.190139 7.640360 4.860401 5.314964 9.390103 8.810243 8.921984 3.174899 2.882958 4.368732 5.217940 1.399996 0.000000 8.600081 7.291149 11.928030 11.119211 4.261816 2.341547 8.526150 5.498764 7.995209 10.083295 9.695620 6.552364 7.357112 11.142780 10.785644 10.998695 4.336302 3.662179 4.688046 5.045906 1.402609 2.425958 0.000000 8.112621 5.615475 10.450440 9.836018 4.624093 3.706797 7.454279 5.096124 7.407663 9.192534 8.473807 5.895799 6.107574 10.428297 9.777217 9.644419 4.474988 4.279605 5.750108 6.553695 2.416132 1.399185 2.784988 0.000000 9.553297 7.677361 12.478368 11.678203 5.225899 3.629951 9.199783 6.402256 8.853437 10.899072 10.350903 7.341889 7.935920 12.016680 11.574403 11.577903 5.353975 4.833110 5.991174 6.414437 2.420307 2.797301 1.391463 2.408786 0.000000 9.346524 6.942742 11.802657 11.093473 5.388332 4.171966 8.729030 6.242985 8.602679 10.505460 9.806647 7.066703 7.393700 11.699649 11.124613 10.963466 5.421420 5.091705 6.448591 7.075091 2.803932 2.431227 2.422984 1.393725 1.399400 0.000000 2.456304 4.159248 5.138352 3.895045 4.405099 6.634899 2.175813 3.342027 1.091447 3.104780 3.146330 2.272801 2.951565 3.218815 4.581586 4.015388 4.242909 5.503967 5.660070 5.782473 7.281657 7.060132 8.517091 8.140022 9.419852 9.260557 0.000000 3.194380 2.788878 2.563749 3.164124 6.488345 7.938480 2.071013 4.486355 3.187540 2.183606 1.095826 3.757838 2.590549 3.465639 2.571907 2.164294 5.826110 6.718534 7.293170 8.164514 8.154655 7.329452 9.519128 8.075977 10.090756 9.446560 4.005692 0.000000 3.822432 3.111301 6.402521 5.070233 2.357245 4.853154 2.775599 2.049764 2.228044 4.781081 4.225073 1.091353 2.232911 5.428510 6.058406 5.238851 2.507274 4.031299 4.766572 4.972046 5.203163 4.905103 6.362032 5.873777 7.125451 6.921354 2.489830 4.628529 0.000000 3.011768 5.428225 3.732467 3.054475 6.906106 8.936652 3.068882 5.464993 2.916665 2.194870 2.802188 4.447857 4.411689 1.093117 3.485140 2.975957 6.580090 7.676422 7.676213 7.917868 9.589947 9.239806 10.891484 10.274503 11.768565 11.496006 2.546385 3.847006 4.892783 0.000000 2.950234 6.345110 4.268105 4.447012 7.730720 9.356566 4.148360 6.031299 3.826195 2.174996 3.530255 5.356643 5.386518 1.092971 2.775821 3.946421 7.182055 7.996812 7.753540 8.112647 10.130805 9.840682 11.471600 10.960281 12.431605 12.207317 3.705969 4.311101 6.011871 1.775303 0.000000 3.774126 5.961142 2.716285 3.138457 8.280444 10.103190 3.851304 6.548312 4.154189 2.160168 2.864172 5.615965 5.186520 1.093966 2.734026 2.599321 7.799555 8.778276 8.814549 9.262906 10.684660 10.188214 12.039754 11.153540 12.852397 12.453589 4.117213 3.657975 6.236620 1.769367 1.775559 0.000000 3.050367 6.050502 4.166094 5.324041 8.154035 9.196689 4.534874 6.026104 4.540460 2.182717 3.521606 5.722695 5.428896 2.724576 1.094341 4.298833 7.293861 7.782578 7.638348 8.431519 9.854056 9.399715 11.247227 10.446885 12.121695 11.765808 5.006590 3.641150 6.676586 3.757804 2.531008 3.001885 0.000000 2.943521 4.722442 3.780124 5.024097 7.441981 8.342257 3.820536 5.191298 4.165852 2.181985 2.816561 4.972004 4.375726 3.481061 1.093870 3.875067 6.511533 6.978367 7.144179 8.150200 8.798681 8.160344 10.199059 9.083539 10.937325 10.440807 4.951997 2.426494 6.013274 4.342128 3.755086 3.765882 1.777997 0.000000 3.765013 5.461510 2.580041 4.239841 8.501400 9.775266 4.124629 6.373979 4.693450 2.135697 2.745785 5.802103 5.057403 2.783474 1.093440 3.063939 7.728727 8.413004 8.567640 9.405218 10.228641 9.562100 11.628584 10.441403 12.346740 11.810764 5.216292 2.703075 6.715780 3.764719 3.188025 2.550004 1.780461 1.774861 0.000000 2.912121 3.335077 6.616722 6.271702 3.174244 3.874572 3.478863 1.011619 2.878929 4.355973 4.299582 2.103912 2.810263 5.539067 5.004312 5.813173 2.061687 2.548624 3.171256 4.224082 4.416275 4.075067 5.809345 5.290431 6.706848 6.497770 3.778779 4.207218 2.958106 5.554398 5.853493 6.422882 5.462142 4.532714 5.903452 0.000000 5.054450 4.973008 8.833661 8.485664 3.239998 2.069528 5.692212 2.572046 5.057540 6.607761 6.558393 3.985115 4.779965 7.782803 7.087286 8.058550 2.171076 1.098126 2.155145 3.507394 2.643376 2.709007 3.958859 4.044224 4.961608 5.006166 5.815075 6.338940 4.434113 7.784823 7.990778 8.693408 7.436364 6.465989 8.014013 2.298458 0.000000 5.874844 7.086544 10.367452 9.983701 4.248809 2.601179 7.224182 4.115950 6.197046 7.695956 8.055517 5.470153 6.615735 8.618040 8.153326 9.581009 3.466809 2.131954 1.095397 2.166879 3.820583 4.609303 4.673485 5.920651 5.967191 6.508321 6.689867 8.025436 5.796630 8.600529 8.538251 9.641528 8.199719 7.674840 9.199833 3.914734 2.417867 0.000000 4.171515 6.011931 8.805016 8.421008 3.713993 3.318126 5.728821 2.955574 4.605471 6.030346 6.503354 4.155580 5.343930 6.881085 6.575361 8.011840 2.777827 2.144561 1.095652 2.170769 4.509237 4.960302 5.643381 6.351849 6.891125 7.203816 5.078296 6.590680 4.622882 6.866847 6.790512 7.917754 6.609358 6.221733 7.632029 2.710529 2.438007 1.757490 0.000000 6.028640 7.991165 10.752817 10.031548 4.379110 3.914013 7.507018 4.784254 6.177959 7.912989 8.449498 5.758712 7.207122 8.424966 8.645108 9.839531 4.082362 3.518845 2.165669 1.093838 5.281198 6.229119 5.965869 7.569744 7.351615 8.067855 6.261264 8.736608 5.813989 8.195435 8.206715 9.514742 8.561503 8.471235 9.702323 4.933755 4.309818 2.488773 2.506213 0.000000 5.244550 6.695910 9.668444 8.693589 2.813101 3.380014 6.219184 3.582602 4.920925 7.044708 7.341632 4.348185 5.871219 7.541098 8.008743 8.645859 2.795376 2.881367 2.186700 1.093908 4.620308 5.400748 5.444192 6.723615 6.754152 7.319380 4.936766 7.704061 4.205025 7.156518 7.516046 8.610061 8.109902 7.893683 8.996990 4.047761 3.866680 3.086478 2.533480 1.768934 0.000000 6.679838 7.655375 11.103754 10.207677 3.464144 2.641973 7.609390 4.570664 6.429762 8.512977 8.739022 5.604440 7.032853 9.157035 9.346926 10.110315 3.457816 2.845338 2.176731 1.093094 3.912545 5.044047 4.392059 6.280531 5.769981 6.597456 6.581770 8.952168 5.454428 8.836878 9.133308 10.220212 9.454147 9.079348 10.358449 4.921402 3.829693 2.528606 3.082382 1.770083 1.768524 0.000000 5.995178 4.091334 8.727533 8.208154 3.252739 2.758918 5.620695 3.053720 5.446744 7.163877 6.608691 4.015945 4.354618 8.407731 7.751297 7.915090 2.678270 2.612299 4.123161 5.127567 2.171799 1.083305 3.417543 2.147024 3.880343 3.403061 6.249822 6.265552 4.234498 8.311386 8.879297 9.180724 8.367145 7.094118 8.488308 3.147709 2.229656 4.487618 4.491627 6.116655 5.217681 5.181720 0.000000 8.998797 8.098440 12.608138 11.745875 4.578365 2.521979 9.125542 5.990160 8.446672 10.590960 10.320516 7.076944 8.040293 11.572634 11.321845 11.649041 4.727952 3.941825 4.652859 4.757952 2.145819 3.400086 1.085296 3.870117 2.164172 3.414019 8.880803 10.216841 6.840644 11.291281 11.823382 12.518005 11.704784 10.779977 12.214355 6.321150 4.409011 4.549000 5.699356 5.575964 5.249194 3.933567 4.305550 0.000000 8.164807 5.214709 10.015630 9.500870 5.172434 4.595111 7.275365 5.329101 7.442123 9.045003 8.195970 5.970612 5.900535 10.330275 9.565967 9.280082 4.961254 4.935043 6.441664 7.339761 3.394910 2.145792 3.871069 1.086121 3.397045 2.154234 8.236330 7.704518 6.020973 10.220139 10.936986 10.970351 10.312703 8.839880 10.138806 5.461935 4.555636 6.657829 6.909979 8.357905 7.440826 7.171171 2.451777 4.956132 0.000000 10.588886 8.725925 13.540810 12.691053 6.112395 4.485132 10.239969 7.431657 9.868499 11.960355 11.414203 8.357590 8.982122 13.053648 12.650373 12.625674 6.328996 5.776595 6.823457 7.118157 3.400812 3.883390 2.144115 3.396474 1.086120 2.159871 10.392154 11.167936 8.082759 12.778448 13.457247 13.899430 13.185225 12.017233 13.428690 7.757759 5.958740 6.731961 7.778804 8.004045 7.491828 6.360925 4.966458 2.487870 4.300224 0.000000 10.251840 7.547047 12.411229 11.715801 6.356261 5.256943 9.474060 7.183370 9.461992 11.312254 10.519910 7.920637 8.112771 12.526784 11.906610 11.604007 6.427967 6.157680 7.527960 8.155884 3.889241 3.414243 3.406889 2.156790 2.161950 1.085310 10.130749 10.111069 7.757346 12.325210 13.083141 13.233496 12.594725 11.199762 12.537191 7.431233 6.022741 7.571342 8.266065 9.149429 8.382531 7.659882 4.295512 4.314276 2.487907 2.494471 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3999167 0.0863017 0.0766704</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="2.330257" y3="-0.728224" z3="-1.826326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.208148" y3="2.029781" z3="1.19792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="5.966993" y3="1.83297" z3="0.099984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.22454" y3="0.446854" z3="1.732483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-1.922656" y3="-1.380489" z3="1.037598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.052484" y3="-0.620963" z3="-0.551547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.68427" y3="0.285554" z3="0.563964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-0.453831" y3="-0.263334" z3="-0.30848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="2.041447" y3="-0.90238" z3="-0.019543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="4.010192" y3="0.073342" z3="-1.471413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="3.795036" y3="0.914344" z3="-0.160686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="0.679158" y3="-0.399137" z3="0.557648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.484627" y3="0.891759" z3="0.879076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="5.052852" y3="-1.041212" z3="-1.286234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="4.394962" y3="0.976026" z3="-2.64573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="5.125785" y3="1.076617" z3="0.655478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-1.682671" y3="-0.774697" z3="-0.001184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="-2.743318" y3="-0.563723" z3="-1.101298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-2.656719" y3="-1.657983" z3="-2.17966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-2.882942" y3="-3.082491" z3="-1.665886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="-4.514488" y3="0.416449" z3="0.217767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-3.770479" y3="1.550935" z3="0.563156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-5.840607" y3="0.289461" z3="0.656408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.364494" y3="2.549192" z3="1.342999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-6.416528" y3="1.290652" z3="1.432477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-5.682377" y3="2.429924" z3="1.780787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="2.406206" y3="-1.861837" z3="0.351407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="3.462341" y3="1.919704" z3="-0.442521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="0.360278" y3="-0.953865" z3="1.441805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="4.823184" y3="-1.67803" z3="-0.427956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="5.105044" y3="-1.667025" z3="-2.180757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="6.035364" y3="-0.590121" z3="-1.11887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="4.581436" y3="0.393964" z3="-3.553469">
                              <property dictRef="g:atomicType">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a37" x3="-2.583548" y3="0.411194" z3="-1.580763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a38" x3="-3.401922" y3="-1.411074" z3="-2.943618">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a40" x3="-2.835434" y3="-3.792819" z3="-2.496353">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a43" x3="-2.74099" y3="1.669388" z3="0.247182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a44" x3="-6.398714" y3="-0.59809" z3="0.375978">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a45" x3="-3.779656" y3="3.42528" z3="1.60774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a46" x3="-7.444511" y3="1.181045" z3="1.765477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a47" x3="-6.132893" y3="3.210097" z3="2.385988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C18H21N2O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">356.26799999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/18C.2N.5O.S.21H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;2;3;4;5;6;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3303,-.7282,-1.8263;1.2081,2.0298,1.1979;5.967,1.833,.1;5.2245,.4469,1.7325;-1.9227,-1.3805,1.0376;-4.0525,-.621,-.5515;2.6843,.2856,.564;-.4538,-.2633,-.3085;2.0414,-.9024,-.0195;4.0102,.0733,-1.4714;3.795,.9143,-.1607;.6792,-.3991,.5576;1.4846,.8918,.8791;5.0529,-1.0412,-1.2862;4.395,.976,-2.6457;5.1258,1.0766,.6555;-1.6827,-.7747,-.0012;-2.7433,-.5637,-1.1013;-2.6567,-1.658,-2.1797;-2.8829,-3.0825,-1.6659;-4.5145,.4164,.2178;-3.7705,1.5509,.5632;-5.8406,.2895,.6564;-4.3645,2.5492,1.343;-6.4165,1.2907,1.4325;-5.6824,2.4299,1.7808;2.4062,-1.8618,.3514;3.4623,1.9197,-.4425;.3603,-.9539,1.4418;4.8232,-1.678,-.428;5.105,-1.667,-2.1808;6.0354,-.5901,-1.1189;4.5814,.394,-3.5535;3.6141,1.7126,-2.856;5.3095,1.5091,-2.3716;-.3299,.2521,-1.1701;-2.5835,.4112,-1.5808;-3.4019,-1.4111,-2.9436;-1.6754,-1.5776,-2.6603;-2.8354,-3.7928,-2.4964;-2.1266,-3.373,-.9309;-3.8645,-3.1773,-1.1942;-2.741,1.6694,.2472;-6.3987,-.5981,.376;-3.7797,3.4253,1.6077;-7.4445,1.181,1.7655;-6.1329,3.2101,2.386;</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">0.3988252 0.0863794 0.0767458</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="2.328638" y3="-0.730337" z3="-1.824378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.211669" y3="2.037977" z3="1.19278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="5.970516" y3="1.829224" z3="0.094991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.224426" y3="0.450865" z3="1.732339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-1.922509" y3="-1.376548" z3="1.03671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3992970 0.0863540 0.0767195</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="2.328176" y3="-0.73056" z3="-1.824143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.21402" y3="2.040184" z3="1.192039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="5.972816" y3="1.826439" z3="0.092943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.225076" y3="0.451218" z3="1.732186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-1.921842" y3="-1.375486" z3="1.03673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.052004" y3="-0.619009" z3="-0.553407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.68541" y3="0.290434" z3="0.562597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-0.454432" y3="-0.252756" z3="-0.306287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="2.039445" y3="-0.897882" z3="-0.016624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="4.010869" y3="0.067762" z3="-1.471809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="3.797848" y3="0.913674" z3="-0.164121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="0.678711" y3="-0.38935" z3="0.559521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.487473" y3="0.900512" z3="0.876463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="5.050061" y3="-1.04931" z3="-1.282846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="4.397904" y3="0.965098" z3="-2.649392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="5.128969" y3="1.075536" z3="0.651913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-1.682295" y3="-0.767694" z3="-0.000978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="-2.742392" y3="-0.55782" z3="-1.101743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-2.652098" y3="-1.650622" z3="-2.181303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-2.875293" y3="-3.076366" z3="-1.669596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="-4.516835" y3="0.415343" z3="0.218273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-3.776751" y3="1.551965" z3="0.565182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-5.842189" y3="0.282843" z3="0.657604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.373816" y3="2.546559" z3="1.347373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-6.421168" y3="1.280461" z3="1.435992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-5.690902" y3="2.421693" z3="1.785988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a27" x3="2.402093" y3="-1.856946" z3="0.35738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a29" x3="0.358616" y3="-0.940837" z3="1.445263">
                              <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="a33" x3="4.582278" y3="0.379251" z3="-3.555117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.619145" y3="1.703262" z3="-2.861971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="5.314109" y3="1.496359" z3="-2.377409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="-0.330577" y3="0.262029" z3="-1.16824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="-2.584734" y3="0.417992" z3="-1.580049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-3.397144" y3="-1.404638" z3="-2.945702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="-1.670467" y3="-1.567209" z3="-2.660834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="-2.82488" y3="-3.785377" z3="-2.501016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="-2.119152" y3="-3.365793" z3="-0.934037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-3.857175" y3="-3.174373" z3="-1.199348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="-2.748074" y3="1.675094" z3="0.24843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="-6.397358" y3="-0.606169" z3="0.375956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a45" x3="-3.791985" y3="3.424302" z3="1.61326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a46" x3="-7.448521" y3="1.166449" z3="1.769457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a47" x3="-6.14374" y3="3.199084" z3="2.39303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C18H21N2O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">356.26799999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/18C.2N.5O.S.21H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;2;3;4;5;6;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3282,-.7306,-1.8241;1.214,2.0402,1.192;5.9728,1.8264,.0929;5.2251,.4512,1.7322;-1.9218,-1.3755,1.0367;-4.052,-.619,-.5534;2.6854,.2904,.5626;-.4544,-.2528,-.3063;2.0394,-.8979,-.0166;4.0109,.0678,-1.4718;3.7978,.9137,-.1641;.6787,-.3893,.5595;1.4875,.9005,.8765;5.0501,-1.0493,-1.2828;4.3979,.9651,-2.6494;5.129,1.0755,.6519;-1.6823,-.7677,-.001;-2.7424,-.5578,-1.1017;-2.6521,-1.6506,-2.1813;-2.8753,-3.0764,-1.6696;-4.5168,.4153,.2183;-3.7768,1.552,.5652;-5.8422,.2828,.6576;-4.3738,2.5466,1.3474;-6.4212,1.2805,1.436;-5.6909,2.4217,1.786;2.4021,-1.8569,.3574;3.468,1.9191,-.4492;.3586,-.9408,1.4453;4.8182,-1.6828,-.4227;5.1008,-1.6781,-2.1754;6.0338,-.6006,-1.1164;4.5823,.3793,-3.5551;3.6191,1.7033,-2.862;5.3141,1.4964,-2.3774;-.3306,.262,-1.1682;-2.5847,.418,-1.58;-3.3971,-1.4046,-2.9457;-1.6705,-1.5672,-2.6608;-2.8249,-3.7854,-2.501;-2.1192,-3.3658,-.934;-3.8572,-3.1744,-1.1993;-2.7481,1.6751,.2484;-6.3974,-.6062,.376;-3.792,3.4243,1.6133;-7.4485,1.1664,1.7695;-6.1437,3.1991,2.393;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 4.244493 0.000000 4.847355 4.888745 0.000000 4.736676 4.348004 2.266598 0.000000 5.163640 4.639456 8.571386 7.409381 0.000000 6.506452 6.152146 10.339003 9.614236 2.763762 0.000000 2.620415 2.371246 3.658814 2.800659 4.922079 6.889507 0.000000 3.205479 3.207225 6.766975 6.075176 2.284186 3.624601 3.302821 0.000000 1.838066 3.282442 4.785952 3.876423 4.126675 6.121409 1.471348 2.592203 0.000000 1.895497 4.336922 3.064413 3.447741 6.600968 8.144018 2.438284 4.626023 2.633732 0.000000 2.760274 3.127996 2.372700 2.418021 6.276715 8.007549 1.467674 4.411651 2.528928 1.571939 0.000000 2.918735 2.566957 5.758034 4.769814 2.821891 4.865287 2.118716 1.432584 1.562736 3.929189 3.456956 0.000000 3.265034 1.213761 4.646455 3.860544 4.102350 5.919398 1.380493 2.549494 2.082426 3.546178 2.533934 1.555086 0.000000 2.793431 5.512280 3.318765 3.372333 7.354879 9.141380 3.285140 5.646912 3.269565 1.537360 2.583193 4.789421 4.599614 0.000000 2.800012 5.103873 3.277598 4.488486 7.681472 8.848927 3.701983 5.524354 3.995559 1.530265 2.557202 5.095493 4.572355 2.520039 0.000000 4.151780 4.068059 1.260309 1.251399 7.474592 9.413530 2.568140 5.818667 3.726458 2.603066 1.569712 4.686067 3.652609 2.874803 3.383085 0.000000 4.405586 4.206674 8.083258 7.225051 1.226226 2.437787 4.529249 1.366024 3.724049 5.939145 5.734595 2.455942 3.687850 6.859089 6.854596 7.086401 0.000000 5.124682 5.259682 9.114099 8.516446 2.432066 1.421091 5.740261 2.441428 4.915189 6.792263 6.768986 3.806853 4.892013 7.810037 7.463132 8.228092 1.542575 0.000000 5.077126 6.320471 9.573467 9.043395 3.311300 2.382018 6.307589 3.209275 5.221400 6.917467 7.228170 4.494131 5.744063 7.777663 7.534164 8.718031 2.544386 1.538772 0.000000 5.709885 7.147763 10.268060 9.467415 3.335605 2.944338 6.873096 3.961306 5.624300 7.572574 7.919450 4.981964 6.428973 8.189613 8.378116 9.311064 3.088284 2.585187 1.531145 0.000000 7.234551 6.035812 10.584879 9.858906 3.257442 1.371657 7.211553 4.150257 6.690630 8.700512 8.338376 5.268556 6.059729 9.794082 9.380741 9.678090 3.079328 2.416223 3.674700 4.295432 0.000000 6.941825 5.053623 9.764855 9.143655 3.497573 2.457669 6.584147 3.879985 6.337853 8.185305 7.636351 4.860029 5.313506 9.385864 8.803572 8.918877 3.176177 2.880925 4.366301 5.218075 1.399993 0.000000 8.598891 7.291362 11.928783 11.120586 4.273513 2.341933 8.528132 5.499443 7.998053 10.082828 9.695540 6.556189 7.358897 11.143657 10.782449 10.999760 4.340746 3.662070 4.687682 5.050011 1.402545 2.425953 0.000000 8.106462 5.612884 10.447246 9.832460 4.635851 3.706394 7.452426 5.092380 7.406388 9.186684 8.469181 5.896466 6.106221 10.423905 9.768226 9.641084 4.477344 4.277486 5.747365 6.554766 2.416072 1.399117 2.785016 0.000000 9.551111 7.676770 12.478490 11.679485 5.239981 3.630239 9.201779 6.402205 8.856480 10.897401 10.350033 7.346071 7.937508 12.017030 11.569017 11.578534 5.358800 4.832470 5.990156 6.418711 2.420280 2.797314 1.391527 2.408839 0.000000 9.342129 6.940914 11.800976 11.092531 5.402386 4.171885 8.729351 6.241067 8.603909 10.501362 9.803746 7.069524 7.393937 11.697602 11.116577 10.962111 5.425345 5.090206 6.446509 7.077949 2.803856 2.431207 2.422977 1.393804 1.399355 0.000000 2.456268 4.158821 5.136858 3.897043 4.403377 6.634560 2.175689 3.342696 1.091419 3.104608 3.145860 2.272607 2.951195 3.217818 4.581253 4.015228 4.242301 5.502953 5.659711 5.783288 7.283832 7.059885 8.522735 8.141492 9.426381 9.265217 0.000000 3.195341 2.790774 2.564528 3.162335 6.489364 7.937408 2.070866 4.485794 3.187938 2.183555 1.095858 3.758472 2.591725 3.465456 2.572136 2.164001 5.826201 6.717829 7.293698 8.165819 8.152514 7.324574 9.517400 8.069362 10.087434 9.441034 4.005605 0.000000 3.822617 3.111643 6.403579 5.069770 2.357182 4.853022 2.776526 2.049983 2.228036 4.781791 4.225831 1.091393 2.233477 5.428075 6.059260 5.239412 2.507370 4.031152 4.766568 4.972021 5.207182 4.908143 6.369285 5.879407 7.134404 6.929601 2.489687 4.629891 0.000000 3.011866 5.427539 3.730086 3.059875 6.903115 8.934765 3.068111 5.464398 2.915933 2.194765 2.801724 4.446727 4.410803 1.093140 3.485158 2.976508 6.578162 7.673977 7.674626 7.917540 9.589402 9.236525 10.893829 10.272018 11.771143 11.496392 2.544912 3.846735 4.891615 0.000000 2.951020 6.346006 4.264651 4.451768 7.728285 9.355531 4.147949 6.032034 3.826311 2.175054 3.529858 5.356784 5.386908 1.092931 2.775812 3.946725 7.181013 7.995193 7.752937 8.113500 10.129686 9.836383 11.472560 10.955607 12.431825 12.204956 3.705362 4.311076 6.011706 1.775333 0.000000 3.774859 5.960955 2.712303 3.142433 8.278234 10.101544 3.850303 6.547879 4.153674 2.159925 2.863450 5.615212 5.185951 1.094012 2.734496 2.599050 7.798115 8.776329 8.813727 9.263258 10.683155 10.183735 12.040232 11.148701 12.852229 12.450988 4.115833 3.657517 6.235864 1.769229 1.775652 0.000000 3.051053 6.053045 4.163686 5.326719 8.152774 9.195522 4.534486 6.026838 4.540705 2.182592 3.521333 5.723532 5.430325 2.724485 1.094325 4.299161 7.293303 7.781256 7.638321 8.432784 9.850565 9.392842 11.243924 10.437589 12.116071 11.757432 5.006138 3.641390 6.677256 3.757656 2.530847 3.002365 0.000000 2.944007 4.725795 3.779742 5.025226 7.441847 8.340800 3.820420 5.191489 4.166222 2.181939 2.816696 4.973106 4.377707 3.481064 1.093865 3.875692 6.511234 6.977109 7.144252 8.151339 8.794362 8.152763 10.194207 9.072881 10.929737 10.430563 4.951820 2.427154 6.014530 4.342051 3.755018 3.766317 1.777943 0.000000 3.765776 5.463280 2.577884 4.241346 8.500754 9.773732 4.124069 6.373776 4.693520 2.135284 2.745398 5.802445 5.058247 2.783563 1.093455 3.064011 7.728068 8.411551 8.567520 9.406228 10.225146 9.555400 11.625271 10.432297 12.341206 11.802559 5.215704 2.702798 6.716372 3.764825 3.188005 2.550510 1.780590 1.774968 0.000000 2.912801 3.334447 6.615944 6.270051 3.174188 3.873405 3.477468 1.011587 2.878996 4.356380 4.298464 2.104309 2.809586 5.539315 5.004663 5.812177 2.061546 2.548220 3.173955 4.227507 4.412559 4.067530 5.806204 5.281588 6.701830 6.490354 3.779558 4.206148 2.958424 5.554148 5.854744 6.422795 5.463247 4.532790 5.903231 0.000000 5.051281 4.974587 8.832569 8.483226 3.240914 2.069360 5.690485 2.571100 5.055576 6.605781 6.556516 3.984926 4.780182 7.780192 7.085199 8.056999 2.171109 1.098109 2.155274 3.507560 2.639504 2.703482 3.954286 4.037502 4.955662 4.999331 5.813554 6.337755 4.434212 7.781832 7.988438 8.690906 7.434275 6.464005 8.011889 2.296766 0.000000 5.872952 7.088762 10.366743 9.983462 4.247014 2.601755 7.223496 4.117389 6.196192 7.695387 8.054792 5.470831 6.616808 8.616648 8.152682 9.580643 3.466671 2.132132 1.095403 2.166898 3.817954 4.605639 4.670081 5.915771 5.962695 6.503155 6.689251 8.025540 5.796673 8.598588 8.537157 9.640326 8.199075 7.674267 9.199167 3.916757 2.418057 0.000000 4.170034 6.014830 8.804539 8.421471 3.711054 3.318441 5.728439 2.958110 4.604703 6.030298 6.503140 4.156522 5.345531 6.879867 6.575549 8.011912 2.777445 2.144448 1.095676 2.170648 4.507946 4.957102 5.642516 6.347985 6.889294 7.200657 5.077333 6.591585 4.622721 6.864850 6.789542 7.916796 6.609484 6.222253 7.632174 2.714637 2.438238 1.757553 0.000000 6.028603 7.993030 10.752699 10.033470 4.374779 3.914702 7.507413 4.786989 6.178307 7.914127 8.450011 5.759777 7.208419 8.425241 8.646250 9.840384 4.081924 3.518791 2.165467 1.093845 5.282356 6.228551 5.969208 7.569856 7.355001 8.069709 6.261830 8.737880 5.813705 8.194986 8.207495 9.515081 8.562783 8.472361 9.703358 4.937543 4.309775 2.488603 2.505689 0.000000 5.245519 6.697374 9.669224 8.695746 2.807878 3.380181 6.220267 3.585576 4.922007 7.046676 7.342853 4.349479 5.872564 7.542239 8.010685 8.647306 2.794918 2.881192 2.186669 1.093877 4.623169 5.401819 5.450402 6.726385 6.761070 7.324680 4.938221 7.705882 4.204856 7.156918 7.517765 8.611084 8.112002 7.895587 8.998734 4.051536 3.866669 3.086453 2.533387 1.769046 0.000000 6.679907 7.656851 11.104362 10.209118 3.461439 2.642931 7.610175 4.572971 6.430503 8.514211 8.739749 5.605733 7.034127 9.157604 9.347951 10.111364 3.458078 2.845807 2.176756 1.093083 3.915465 5.045623 4.397829 6.283453 5.776213 6.602329 6.583119 8.953404 5.454864 8.836910 9.134364 10.220725 9.455277 9.080254 10.359345 4.924096 3.830030 2.528506 3.082306 1.770112 1.768547 0.000000 5.987574 4.089240 8.723588 8.201861 3.257317 2.757914 5.615936 3.047148 5.441580 7.157237 6.602958 4.012675 4.351351 8.401076 7.743802 7.910125 2.676808 2.609388 4.119854 5.125561 2.171727 1.083360 3.417505 2.147130 3.880420 3.403195 6.245910 6.259803 4.234032 8.305112 8.872606 9.174043 8.359440 7.086386 8.480906 3.138152 2.224932 4.484253 4.487492 6.114090 5.215776 5.181072 0.000000 8.999492 8.099522 12.610269 11.748974 4.588978 2.522809 9.128823 5.992389 8.450968 10.592432 10.322007 7.081770 8.043081 11.575465 11.320747 11.651631 4.732863 3.942678 4.653755 4.763517 2.145861 3.400137 1.085302 3.870151 2.164167 3.413974 8.887920 10.216751 6.848256 11.295425 11.826477 12.520441 11.703709 10.777197 12.213112 6.320138 4.405788 4.546675 5.699929 5.580943 5.256868 3.940785 4.305543 0.000000 8.156898 5.210883 10.010787 9.495302 5.183414 4.594608 7.271978 5.323972 7.439312 9.037064 8.189499 5.970044 5.897886 10.323875 9.554693 9.274929 4.962800 4.932563 6.438393 7.340037 3.394883 2.145773 3.871096 1.086119 3.397069 2.154286 8.236225 7.695842 6.025790 10.215838 10.930201 10.963444 10.301104 8.826920 10.127356 5.451427 4.548910 6.652721 6.905353 8.357154 7.442613 7.173390 2.451987 4.956167 0.000000 10.587559 8.725620 13.541734 12.693818 6.127194 4.485519 10.243070 7.432371 9.872844 11.959537 11.414177 8.362796 8.984439 13.055294 12.645338 12.627369 6.334407 5.776205 6.822761 7.123410 3.400753 3.883400 2.144126 3.396567 1.086118 2.159893 10.400455 11.165039 8.093031 12.782685 13.458754 13.900509 13.179943 12.009643 13.423489 7.753268 5.952798 6.727323 7.777292 8.008469 7.500152 6.368226 4.966533 2.487762 4.300297 0.000000 10.246951 7.544671 12.409088 11.714839 6.371080 5.256870 9.474419 7.181207 9.463407 11.307441 10.516525 7.923664 8.112880 12.524459 11.897183 11.602367 6.432036 6.156048 7.525671 8.158979 3.889165 3.414186 3.406919 2.156807 2.161944 1.085310 10.136003 10.104509 7.766456 12.325820 13.080377 13.230514 12.584887 11.187781 12.527516 7.423058 6.015510 7.565719 8.262521 9.151459 8.388343 7.665150 4.295626 4.314262 2.487874 2.494575 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3995226 0.0863193 0.0766957</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="2.32817" y3="-0.73022" z3="-1.824289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.214068" y3="2.039681" z3="1.192686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="5.972984" y3="1.826099" z3="0.093135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.225049" y3="0.451133" z3="1.732484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-1.92174" y3="-1.375865" z3="1.036961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.051969" y3="-0.619303" z3="-0.553032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.685478" y3="0.29017" z3="0.562652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-0.454413" y3="-0.252979" z3="-0.306047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="2.039554" y3="-0.898029" z3="-0.016826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="4.010829" y3="0.068072" z3="-1.471895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="3.797923" y3="0.913609" z3="-0.163919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="0.678817" y3="-0.389709" z3="0.559617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.487558" y3="0.900095" z3="0.876791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="5.050107" y3="-1.048993" z3="-1.283404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="4.397655" y3="0.965741" z3="-2.649304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="5.129036" y3="1.075334" z3="0.65214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-1.682259" y3="-0.767984" z3="-0.000702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="-2.74242" y3="-0.558128" z3="-1.101446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-2.652187" y3="-1.650939" z3="-2.181005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-2.875444" y3="-3.076678" z3="-1.669293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="-4.516823" y3="0.415312" z3="0.218275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-3.776537" y3="1.551773" z3="0.565233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-5.842319" y3="0.283166" z3="0.657293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.373572" y3="2.546637" z3="1.34711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-6.421257" y3="1.281037" z3="1.435379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-5.690808" y3="2.422161" z3="1.785376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="2.402255" y3="-1.857173" z3="0.356934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="3.467991" y3="1.91908" z3="-0.448657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="0.358876" y3="-0.94143" z3="1.445267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="4.818308" y3="-1.682869" z3="-0.423504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="5.100832" y3="-1.6774" z3="-2.176173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="6.033833" y3="-0.600236" z3="-1.116837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="4.581653" y3="0.380158" z3="-3.55528">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H" id="a36" x3="-0.330676" y3="0.261946" z3="-1.167938">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a37" x3="-2.584748" y3="0.417685" z3="-1.579749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a38" x3="-3.397238" y3="-1.404915" z3="-2.945389">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a39" x3="-1.670563" y3="-1.567558" z3="-2.660543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a40" x3="-2.825066" y3="-3.785719" z3="-2.500689">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a42" x3="-3.85733" y3="-3.174626" z3="-1.199041">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a43" x3="-2.747721" y3="1.674555" z3="0.248784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a44" x3="-6.397613" y3="-0.605766" z3="0.37564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a45" x3="-3.791579" y3="3.424261" z3="1.613036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a46" x3="-7.448725" y3="1.167325" z3="1.768589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a47" x3="-6.143625" y3="3.199756" z3="2.392172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C18H21N2O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">356.26799999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/18C.2N.5O.S.21H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;2;3;4;5;6;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3282,-.7302,-1.8243;1.2141,2.0397,1.1927;5.973,1.8261,.0931;5.225,.4511,1.7325;-1.9217,-1.3759,1.037;-4.052,-.6193,-.553;2.6855,.2902,.5627;-.4544,-.253,-.306;2.0396,-.898,-.0168;4.0108,.0681,-1.4719;3.7979,.9136,-.1639;.6788,-.3897,.5596;1.4876,.9001,.8768;5.0501,-1.049,-1.2834;4.3977,.9657,-2.6493;5.129,1.0753,.6521;-1.6823,-.768,-.0007;-2.7424,-.5581,-1.1014;-2.6522,-1.6509,-2.181;-2.8754,-3.0767,-1.6693;-4.5168,.4153,.2183;-3.7765,1.5518,.5652;-5.8423,.2832,.6573;-4.3736,2.5466,1.3471;-6.4213,1.281,1.4354;-5.6908,2.4222,1.7854;2.4023,-1.8572,.3569;3.468,1.9191,-.4487;.3589,-.9414,1.4453;4.8183,-1.6829,-.4235;5.1008,-1.6774,-2.1762;6.0338,-.6002,-1.1168;4.5817,.3802,-3.5553;3.6189,1.7041,-2.8614;5.314,1.4968,-2.3775;-.3307,.2619,-1.1679;-2.5847,.4177,-1.5797;-3.3972,-1.4049,-2.9454;-1.6706,-1.5676,-2.6605;-2.8251,-3.7857,-2.5007;-2.1193,-3.3661,-.9337;-3.8573,-3.1746,-1.199;-2.7477,1.6746,.2488;-6.3976,-.6058,.3756;-3.7916,3.4243,1.613;-7.4487,1.1673,1.7686;-6.1436,3.1998,2.3922;</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">0.3995024 0.0863182 0.0766961</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="2.328118" y3="-0.730083" z3="-1.824331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.2143" y3="2.039342" z3="1.193263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="5.973279" y3="1.825533" z3="0.092932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.225064" y3="0.45122" z3="1.732706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-1.921632" y3="-1.376024" z3="1.037207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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9.474967 7.181322 9.464035 11.307261 10.516740 7.924367 8.113441 12.524775 11.896256 11.602807 6.432409 6.155904 7.525466 8.159155 3.889139 3.414189 3.406915 2.156803 2.161947 1.085310 10.136966 10.104340 7.767915 12.326636 13.080657 13.230634 12.583432 11.186399 12.527082 7.422626 6.014968 7.565199 8.262228 9.151550 8.388755 7.665419 4.295645 4.314272 2.487893 2.494571 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3995037 0.0863152 0.0766951</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="2.328097" y3="-0.729998" z3="-1.824343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.214336" y3="2.039341" z3="1.193306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="5.973379" y3="1.82535" z3="0.092903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.224973" y3="0.451366" z3="1.732862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-1.921632" y3="-1.376023" z3="1.037198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.05188" y3="-0.619416" z3="-0.552784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.685608" y3="0.289928" z3="0.562726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-0.45437" y3="-0.2530" z3="-0.305765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="2.039637" y3="-0.898145" z3="-0.016922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="4.010734" y3="0.068208" z3="-1.472016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="3.798048" y3="0.913472" z3="-0.16379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="0.678926" y3="-0.389881" z3="0.559762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.487765" y3="0.89981" z3="0.877128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="5.050092" y3="-1.04886" z3="-1.28393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="4.397378" y3="0.966131" z3="-2.6493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="5.129193" y3="1.075071" z3="0.652206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-1.682182" y3="-0.768103" z3="-0.000444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="-2.742358" y3="-0.558252" z3="-1.1012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-2.652086" y3="-1.651071" z3="-2.180752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-2.875363" y3="-3.076797" z3="-1.669024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="-4.516838" y3="0.41532" z3="0.218307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-3.77652" y3="1.551721" z3="0.565364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-5.842468" y3="0.283341" z3="0.65699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.373665" y3="2.546725" z3="1.346993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-6.421504" y3="1.28134" z3="1.43483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-5.691025" y3="2.422425" z3="1.784915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="2.40232" y3="-1.857367" z3="0.356668">
                              <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="H" id="a29" x3="0.359092" y3="-0.941769" z3="1.445346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="4.818272" y3="-1.683144" z3="-0.424331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="4.581068" y3="0.380745" z3="-3.555466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="3.618704" y3="1.704638" z3="-2.861005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="5.313899" y3="1.496976" z3="-2.377594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="-0.330658" y3="0.261936" z3="-1.167656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="-2.584647" y3="0.417562" z3="-1.579494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-3.397117" y3="-1.405051" z3="-2.94516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="-1.670449" y3="-1.567693" z3="-2.660264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="-2.824968" y3="-3.785865" z3="-2.500397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="-2.119266" y3="-3.366248" z3="-0.933424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-3.857261" y3="-3.174727" z3="-1.198792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="-2.747598" y3="1.674346" z3="0.249201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="-6.397768" y3="-0.60556" z3="0.375254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a45" x3="-3.791644" y3="3.424308" z3="1.612992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a46" x3="-7.449071" y3="1.167775" z3="1.767787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a47" x3="-6.143933" y3="3.200123" z3="2.391512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C18H21N2O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">356.26799999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/18C.2N.5O.S.21H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;2;3;4;5;6;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3281,-.73,-1.8243;1.2143,2.0393,1.1933;5.9734,1.8254,.0929;5.225,.4514,1.7329;-1.9216,-1.376,1.0372;-4.0519,-.6194,-.5528;2.6856,.2899,.5627;-.4544,-.253,-.3058;2.0396,-.8981,-.0169;4.0107,.0682,-1.472;3.798,.9135,-.1638;.6789,-.3899,.5598;1.4878,.8998,.8771;5.0501,-1.0489,-1.2839;4.3974,.9661,-2.6493;5.1292,1.0751,.6522;-1.6822,-.7681,-.0004;-2.7424,-.5583,-1.1012;-2.6521,-1.6511,-2.1808;-2.8754,-3.0768,-1.669;-4.5168,.4153,.2183;-3.7765,1.5517,.5654;-5.8425,.2833,.657;-4.3737,2.5467,1.347;-6.4215,1.2813,1.4348;-5.691,2.4224,1.7849;2.4023,-1.8574,.3567;3.4681,1.919,-.4483;.3591,-.9418,1.4453;4.8183,-1.6831,-.4243;5.1009,-1.6769,-2.1769;6.0338,-.6001,-1.1172;4.5811,.3807,-3.5555;3.6187,1.7046,-2.861;5.3139,1.497,-2.3776;-.3307,.2619,-1.1677;-2.5846,.4176,-1.5795;-3.3971,-1.4051,-2.9452;-1.6704,-1.5677,-2.6603;-2.825,-3.7859,-2.5004;-2.1193,-3.3662,-.9334;-3.8573,-3.1747,-1.1988;-2.7476,1.6743,.2492;-6.3978,-.6056,.3753;-3.7916,3.4243,1.613;-7.4491,1.1678,1.7678;-6.1439,3.2001,2.3915;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 4.244516 0.000000 4.847032 4.889291 0.000000 4.737217 4.347183 2.266585 0.000000 5.163909 4.639329 8.571561 7.409269 0.000000 6.506397 6.152304 10.339227 9.614092 2.763776 0.000000 2.620336 2.371228 3.658919 2.800653 4.922111 6.889486 0.000000 3.205577 3.207276 6.767158 6.075119 2.284204 3.624550 3.302803 0.000000 1.838003 3.282469 4.785793 3.876763 4.126885 6.121390 1.471322 2.592241 0.000000 1.895398 4.336952 3.064066 3.448541 6.601130 8.143928 2.438297 4.626064 2.633698 0.000000 2.760287 3.128077 2.372652 2.418046 6.276854 8.007649 1.467704 4.411788 2.528940 1.571993 0.000000 2.918802 2.566937 5.758163 4.769739 2.821935 4.865282 2.118708 1.432562 1.562828 3.929239 3.457048 0.000000 3.265024 1.213780 4.646758 3.860066 4.102319 5.919491 1.380447 2.549529 2.082434 3.546183 2.533990 1.555071 0.000000 2.793381 5.512414 3.318013 3.373766 7.355243 9.141384 3.285311 5.647061 3.269689 1.537362 2.583229 4.789629 4.599746 0.000000 2.799881 5.103838 3.277455 4.489236 7.681526 8.848690 3.701961 5.524300 3.995483 1.530280 2.557289 5.095463 4.572302 2.520012 0.000000 4.151832 4.068012 1.260312 1.251399 7.474638 9.413575 2.568183 5.818733 3.726483 2.603276 1.569685 4.686098 3.652575 2.875058 3.383395 0.000000 4.405723 4.206733 8.083460 7.224974 1.226215 2.437757 4.529258 1.366044 3.724126 5.939212 5.734745 2.455955 3.687904 6.859276 6.854565 7.086472 0.000000 5.124640 5.260006 9.114357 8.516431 2.432095 1.421039 5.740285 2.441472 4.915145 6.792216 6.769166 3.806878 4.892205 7.810016 7.462988 8.228213 1.542619 0.000000 5.077167 6.320809 9.573591 9.043488 3.311257 2.382020 6.307545 3.209382 5.221237 6.917470 7.228364 4.494069 5.744214 7.777563 7.534204 8.718131 2.544423 1.538778 0.000000 5.710305 7.147968 10.268187 9.467641 3.335548 2.944301 6.873132 3.961504 5.624339 7.572859 7.919747 4.981965 6.429089 8.189851 8.378483 9.311232 3.088350 2.585186 1.531148 0.000000 7.234453 6.036093 10.585299 9.858908 3.258003 1.371658 7.211766 4.150295 6.690880 8.700411 8.338554 5.268861 6.060036 9.794217 9.380289 9.678298 3.079548 2.416138 3.674610 4.295503 0.000000 6.941418 5.053783 9.765174 9.143343 3.497845 2.457623 6.584165 3.879764 6.337869 8.184928 7.636302 4.860128 5.313650 9.385733 8.802817 8.918883 3.176157 2.880783 4.366164 5.218022 1.399974 0.000000 8.598953 7.291752 11.929385 11.120881 4.274460 2.341949 8.528600 5.499651 7.998603 10.082883 9.695891 6.556772 7.359403 11.144047 10.782032 11.000191 4.341167 3.661994 4.687566 5.050206 1.402554 2.425969 0.000000 8.106041 5.613092 10.447700 9.832257 4.636420 3.706365 7.452620 5.092243 7.406607 9.186294 8.469172 5.896784 6.106509 10.423875 9.767284 9.641204 4.477472 4.277347 5.747201 6.554790 2.416054 1.399128 2.785030 0.000000 9.551084 7.677170 12.479176 11.679817 5.241044 3.630234 9.202334 6.402387 8.857124 10.897387 10.350370 7.346756 7.938081 12.017445 11.568392 11.579018 5.359235 4.832356 5.989991 6.418909 2.420263 2.797323 1.391517 2.408851 0.000000 9.341886 6.941236 11.801598 11.092646 5.403296 4.171862 8.729792 6.241106 8.604414 10.501146 9.803922 7.070102 7.394421 11.697829 11.115707 10.962459 5.425661 5.090063 6.446320 7.078072 2.803827 2.431205 2.422980 1.393795 1.399370 0.000000 2.456274 4.158799 5.136578 3.897631 4.403564 6.634481 2.175681 3.342677 1.091428 3.104661 3.145867 2.272631 2.951156 3.218064 4.581292 4.015267 4.242309 5.502799 5.659336 5.783112 7.284161 7.059993 8.523460 8.141913 9.427290 9.266000 0.000000 3.195369 2.790843 2.564772 3.161961 6.489468 7.937551 2.070838 4.485951 3.187941 2.183558 1.095861 3.758548 2.591767 3.465432 2.572151 2.163918 5.826372 6.718108 7.294083 8.166265 8.152593 7.324412 9.517555 8.069104 10.087475 9.440886 4.005607 0.000000 3.822656 3.111589 6.403614 5.069546 2.357299 4.853155 2.776468 2.050004 2.228085 4.781794 4.225832 1.091390 2.233426 5.428250 6.059205 5.239331 2.507443 4.031249 4.766434 4.971855 5.207879 4.908681 6.370380 5.880327 7.135741 6.930874 2.489643 4.629891 0.000000 3.011561 5.427892 3.729790 3.061866 6.903383 8.934631 3.068477 5.464442 2.915994 2.194766 2.801991 4.446927 4.411092 1.093145 3.485154 2.977138 6.578213 7.673764 7.674132 7.917295 9.589620 9.236574 10.894389 10.272346 11.771883 11.497034 2.545022 3.846952 4.891791 0.000000 2.951152 6.346211 4.263725 4.453268 7.728965 9.355703 4.148230 6.032382 3.826668 2.175040 3.529912 5.357210 5.387159 1.092939 2.775559 3.946941 7.181435 7.995309 7.753007 8.114066 10.129913 9.836288 11.473039 10.955558 12.432276 12.205167 3.705938 4.311018 6.012153 1.775266 0.000000 3.774780 5.960847 2.711202 3.143612 8.278385 10.101442 3.850231 6.547878 4.153603 2.159905 2.863247 5.615207 5.185843 1.093996 2.734637 2.599044 7.798148 8.776236 8.813615 9.263435 10.683151 10.183458 12.040471 11.148498 12.852475 12.451034 4.115861 3.657295 6.235791 1.769309 1.775671 0.000000 3.050641 6.052823 4.163654 5.327853 8.152539 9.194793 4.534371 6.026426 4.540454 2.182595 3.521418 5.723258 5.430087 2.724634 1.094329 4.299655 7.292896 7.780597 7.637842 8.432771 9.849591 9.391576 11.242970 10.436130 12.114896 11.756020 5.006084 3.641356 6.676994 3.757647 2.530709 3.002948 0.000000 2.944111 4.725511 3.779502 5.025376 7.441894 8.340682 3.820210 5.191486 4.166143 2.181944 2.816571 4.973023 4.377475 3.481061 1.093867 3.875639 6.511272 6.977155 7.144672 8.152046 8.793836 8.151854 10.193633 9.071622 10.928823 10.429326 4.951857 2.426894 6.014417 4.342052 3.754955 3.766331 1.777952 0.000000 3.765702 5.463690 2.578003 4.242294 8.501048 9.773784 4.124361 6.373995 4.693631 2.135342 2.745761 5.802695 5.058569 2.783339 1.093449 3.064605 7.728297 8.411683 8.567722 9.406672 10.225070 9.555088 11.625237 10.431846 12.341019 11.802172 5.215850 2.703196 6.716581 3.764843 3.187355 2.550403 1.780561 1.774963 0.000000 2.912756 3.334713 6.616203 6.270082 3.174191 3.873286 3.477479 1.011592 2.878936 4.356357 4.298657 2.104305 2.809748 5.539329 5.004546 5.812319 2.061549 2.548219 3.174113 4.227770 4.412315 4.067047 5.806018 5.281063 6.701532 6.489909 3.779442 4.206422 2.958452 5.554039 5.854860 6.422733 5.462673 4.532801 5.903413 0.000000 5.050930 4.975023 8.832812 8.483102 3.240928 2.069356 5.690429 2.571015 5.055365 6.605501 6.556595 3.984882 4.780386 7.779909 7.084778 8.057055 2.171093 1.098112 2.155296 3.507575 2.639216 2.703201 3.953894 4.037109 4.955173 4.998831 5.813249 6.337963 4.434302 7.781425 7.988183 8.690590 7.433255 6.463776 8.011811 2.296584 0.000000 5.872818 7.089163 10.366846 9.983517 4.247008 2.601807 7.223417 4.117449 6.195952 7.695251 8.054934 5.470756 6.616974 8.616373 8.152557 9.580710 3.466706 2.132127 1.095407 2.166907 3.817728 4.605456 4.669678 5.915467 5.962208 6.502707 6.688806 8.025897 5.796574 8.597938 8.536976 9.640077 8.198352 7.674568 9.199222 3.916828 2.418071 0.000000 4.169996 6.015204 8.804589 8.421580 3.710938 3.318421 5.728320 2.958197 4.604377 6.030253 6.503309 4.156365 5.345656 6.879619 6.575631 8.011978 2.777431 2.144444 1.095670 2.170661 4.507820 4.956910 5.642361 6.347749 6.889072 7.200395 5.076736 6.592016 4.622430 6.864127 6.789432 7.916588 6.609029 6.222829 7.632379 2.714860 2.438249 1.757555 0.000000 6.029050 7.993275 10.752760 10.033751 4.374692 3.914704 7.507413 4.787199 6.178264 7.914434 8.450315 5.759735 7.208529 8.425411 8.646729 9.840542 4.081985 3.518815 2.165503 1.093845 5.282398 6.228496 5.969325 7.569846 7.355110 8.069761 6.261506 8.738393 5.813433 8.194547 8.208002 9.515235 8.562895 8.473286 9.703846 4.937861 4.309827 2.488663 2.505745 0.000000 5.246197 6.697483 9.669381 8.696040 2.807741 3.380085 6.220362 3.585826 4.922192 7.047160 7.343224 4.349510 5.872651 7.542733 8.011266 8.647525 2.794969 2.881187 2.186677 1.093880 4.623321 5.401785 5.450794 6.726505 6.761506 7.324997 4.938198 7.706363 4.204629 7.156916 7.518687 8.611465 8.112307 7.896440 8.999362 4.051877 3.866679 3.086467 2.533419 1.769038 0.000000 6.680319 7.657006 11.104536 10.209316 3.461452 2.642881 7.610250 4.573145 6.430633 8.514495 8.740043 5.605789 7.034245 9.157919 9.348248 10.111545 3.458156 2.845783 2.176745 1.093083 3.915565 5.045600 4.398092 6.283527 5.776491 6.602524 6.583103 8.953793 5.454832 8.836825 9.135013 10.220951 9.455193 9.080816 10.359756 4.924282 3.830016 2.528495 3.082305 1.770111 1.768538 0.000000 5.986913 4.089190 8.723684 8.201148 3.256979 2.757839 5.615571 3.046563 5.441153 7.156628 6.602649 4.012300 4.351149 8.400613 7.742968 7.909828 2.676377 2.609235 4.119733 5.125356 2.171707 1.083364 3.417515 2.147157 3.880433 3.403205 6.245495 6.259499 4.233951 8.304744 8.872188 9.173455 8.358124 7.085485 8.480521 3.137512 2.224902 4.484251 4.487322 6.113933 5.215458 5.180883 0.000000 8.999690 8.099928 12.610881 11.749396 4.589943 2.522822 9.129335 5.992668 8.451580 10.592605 10.322436 7.082383 8.043609 11.575962 11.320482 11.652127 4.733320 3.942611 4.653643 4.763761 2.145862 3.400139 1.085301 3.870164 2.164176 3.413990 8.888696 10.217003 6.849327 11.296021 11.827103 12.520795 11.702913 10.776832 12.213188 6.320043 4.405419 4.546233 5.699790 5.581093 5.257339 3.941119 4.305532 0.000000 8.156271 5.210959 10.011144 9.494848 5.183788 4.594563 7.272014 5.323685 7.439358 9.036469 8.189302 5.970203 5.898028 10.323646 9.553525 9.274878 4.962793 4.932405 6.438211 7.339998 3.394858 2.145771 3.871110 1.086119 3.397090 2.154292 8.236482 7.695374 6.026553 10.216037 10.929916 10.963032 10.299443 8.825371 10.126711 5.450782 4.548553 6.652451 6.905089 8.357094 7.442630 7.173402 2.452004 4.956179 0.000000 10.587632 8.726068 13.542518 12.694324 6.128397 4.485533 10.243754 7.432635 9.873641 11.959619 11.414611 8.363608 8.985105 13.055861 12.644749 12.627979 6.334925 5.776106 6.822604 7.123683 3.400745 3.883409 2.144123 3.396571 1.086117 2.159900 10.401570 11.165129 8.094538 12.783616 13.459361 13.900902 13.178796 12.008730 13.423336 7.753011 5.952288 6.726785 7.777075 8.008637 7.500715 6.368596 4.966545 2.487791 4.300311 0.000000 10.246686 7.545013 12.409788 11.715012 6.372056 5.256847 9.474940 7.181260 9.463993 11.307210 10.516716 7.924319 8.113421 12.524732 11.896207 11.602776 6.432378 6.155902 7.525469 8.159119 3.889137 3.414189 3.406914 2.156803 2.161947 1.085310 10.136924 10.104307 7.767871 12.326606 13.080599 13.230594 12.583365 11.186353 12.527050 7.422586 6.014986 7.565229 8.262237 9.151520 8.388705 7.665368 4.295647 4.314273 2.487894 2.494566 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3995024 0.0863155 0.0766953</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="2.32809" y3="-0.729977" z3="-1.824343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.214334" y3="2.03932" z3="1.193317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="5.973421" y3="1.825239" z3="0.092881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.224913" y3="0.451452" z3="1.732953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-1.921652" y3="-1.376001" z3="1.037202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.051886" y3="-0.619403" z3="-0.552818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.685608" y3="0.289904" z3="0.562746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-0.45437" y3="-0.253032" z3="-0.305781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="2.039637" y3="-0.89816" z3="-0.016921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="4.010714" y3="0.068225" z3="-1.472019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="3.798043" y3="0.91346" z3="-0.163765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="0.678923" y3="-0.389901" z3="0.559753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.487762" y3="0.899792" z3="0.877133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="5.050089" y3="-1.048834" z3="-1.283961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="4.397354" y3="0.96618" z3="-2.649281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="5.129185" y3="1.075055" z3="0.652232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-1.68219" y3="-0.768107" z3="-0.000453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="-2.742354" y3="-0.558264" z3="-1.101218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-2.652084" y3="-1.651105" z3="-2.180748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-2.875393" y3="-3.076819" z3="-1.6690">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="-4.516825" y3="0.415328" z3="0.218291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-3.776502" y3="1.551732" z3="0.565331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-5.84245" y3="0.283353" z3="0.656993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.373633" y3="2.546737" z3="1.346969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-6.421473" y3="1.281353" z3="1.43484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-5.690985" y3="2.422437" z3="1.784915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="2.402318" y3="-1.857389" z3="0.356651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="3.468099" y3="1.919006" z3="-0.448245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="0.35909" y3="-0.941787" z3="1.445339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="4.818267" y3="-1.683161" z3="-0.424393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="5.100896" y3="-1.676856" z3="-2.177002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="6.03375" y3="-0.600043" z3="-1.117156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="4.581053" y3="0.380816" z3="-3.55546">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H" id="a46" x3="-7.449034" y3="1.167791" z3="1.767815">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                        </atomArray>
                        <bondArray/>
                        <formula concise="C18H21N2O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">356.26799999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/18C.2N.5O.S.21H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;2;3;4;5;6;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3281,-.73,-1.8243;1.2143,2.0393,1.1933;5.9734,1.8252,.0929;5.2249,.4515,1.733;-1.9217,-1.376,1.0372;-4.0519,-.6194,-.5528;2.6856,.2899,.5627;-.4544,-.253,-.3058;2.0396,-.8982,-.0169;4.0107,.0682,-1.472;3.798,.9135,-.1638;.6789,-.3899,.5598;1.4878,.8998,.8771;5.0501,-1.0488,-1.284;4.3974,.9662,-2.6493;5.1292,1.0751,.6522;-1.6822,-.7681,-.0005;-2.7424,-.5583,-1.1012;-2.6521,-1.6511,-2.1807;-2.8754,-3.0768,-1.669;-4.5168,.4153,.2183;-3.7765,1.5517,.5653;-5.8425,.2834,.657;-4.3736,2.5467,1.347;-6.4215,1.2814,1.4348;-5.691,2.4224,1.7849;2.4023,-1.8574,.3567;3.4681,1.919,-.4482;.3591,-.9418,1.4453;4.8183,-1.6832,-.4244;5.1009,-1.6769,-2.177;6.0338,-.6,-1.1172;4.5811,.3808,-3.5555;3.6187,1.7047,-2.861;5.3139,1.497,-2.3775;-.3306,.2619,-1.1677;-2.5846,.4175,-1.5795;-3.3971,-1.4051,-2.9452;-1.6704,-1.5678,-2.6602;-2.825,-3.7859,-2.5004;-2.1193,-3.3663,-.9334;-3.8573,-3.1747,-1.1988;-2.7476,1.6744,.2491;-6.3978,-.6055,.3753;-3.7916,3.4243,1.613;-7.449,1.1678,1.7678;-6.1439,3.2001,2.3915;</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">0.3995007 0.0863159 0.0766956</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="2.328091" y3="-0.729972" z3="-1.824347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.214308" y3="2.039302" z3="1.193308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="5.973402" y3="1.825259" z3="0.092899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.224888" y3="0.451484" z3="1.732979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-1.921658" y3="-1.376012" z3="1.037187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.051891" y3="-0.619399" z3="-0.552827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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9.474859 7.181248 9.463936 11.307108 10.516611 7.924271 8.113331 12.524651 11.896088 11.602656 6.432350 6.155910 7.525484 8.159112 3.889138 3.414189 3.406913 2.156804 2.161946 1.085310 10.136886 10.104177 7.767826 12.326544 13.080536 13.230486 12.583260 11.186225 12.526906 7.422595 6.015018 7.565269 8.262257 9.151518 8.388684 7.665356 4.295646 4.314272 2.487893 2.494563 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3994976 0.0863163 0.0766959</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="2.32808" y3="-0.729949" z3="-1.824354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.214339" y3="2.039299" z3="1.193333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="5.973466" y3="1.825144" z3="0.092865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.224859" y3="0.451533" z3="1.733039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-1.921651" y3="-1.3760" z3="1.037205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.051887" y3="-0.619407" z3="-0.552818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.685612" y3="0.289883" z3="0.562757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-0.454367" y3="-0.253045" z3="-0.305786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="2.039634" y3="-0.89817" z3="-0.016928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="4.010707" y3="0.068242" z3="-1.472022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="3.798046" y3="0.913448" z3="-0.163747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="0.678926" y3="-0.38992" z3="0.559748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.487762" y3="0.899773" z3="0.87714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="5.050079" y3="-1.048825" z3="-1.283994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="4.397343" y3="0.96622" z3="-2.649268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="5.129184" y3="1.07504" z3="0.652259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-1.682189" y3="-0.768112" z3="-0.000455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="-2.742349" y3="-0.558274" z3="-1.101219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-2.652082" y3="-1.651126" z3="-2.180739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-2.875401" y3="-3.076835" z3="-1.668981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="-4.51682" y3="0.41533" z3="0.218286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-3.776499" y3="1.551743" z3="0.565302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-5.842438" y3="0.283356" z3="0.657005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.373624" y3="2.546753" z3="1.346936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a25" x3="-6.421457" y3="1.281364" z3="1.434848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-5.690971" y3="2.422453" z3="1.7849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a27" x3="2.402319" y3="-1.857407" z3="0.356617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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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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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="5.313859" y3="1.497051" z3="-2.377527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="-0.330638" y3="0.261869" z3="-1.167687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="-2.584628" y3="0.417524" z3="-1.579541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="-3.397092" y3="-1.40511" z3="-2.945168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="-1.670434" y3="-1.567784" z3="-2.660236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="-2.825015" y3="-3.785919" z3="-2.50034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="-2.119319" y3="-3.366289" z3="-0.933368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-3.857307" y3="-3.174732" z3="-1.198759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="-2.747591" y3="1.674375" z3="0.249097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="-6.397745" y3="-0.60555" z3="0.375294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a45" x3="-3.791602" y3="3.424345" z3="1.612904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a46" x3="-7.449014" y3="1.1678" z3="1.767835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a47" x3="-6.143864" y3="3.200156" z3="2.391501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C18H21N2O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">356.26799999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/18C.2N.5O.S.21H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;2;3;4;5;6;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3281,-.7299,-1.8244;1.2143,2.0393,1.1933;5.9735,1.8251,.0929;5.2249,.4515,1.733;-1.9217,-1.376,1.0372;-4.0519,-.6194,-.5528;2.6856,.2899,.5628;-.4544,-.253,-.3058;2.0396,-.8982,-.0169;4.0107,.0682,-1.472;3.798,.9134,-.1637;.6789,-.3899,.5597;1.4878,.8998,.8771;5.0501,-1.0488,-1.284;4.3973,.9662,-2.6493;5.1292,1.075,.6523;-1.6822,-.7681,-.0005;-2.7423,-.5583,-1.1012;-2.6521,-1.6511,-2.1807;-2.8754,-3.0768,-1.669;-4.5168,.4153,.2183;-3.7765,1.5517,.5653;-5.8424,.2834,.657;-4.3736,2.5468,1.3469;-6.4215,1.2814,1.4348;-5.691,2.4225,1.7849;2.4023,-1.8574,.3566;3.4681,1.919,-.4482;.3591,-.9418,1.4453;4.8182,-1.6832,-.4245;5.1009,-1.6768,-2.1771;6.0337,-.6,-1.1171;4.581,.3809,-3.5555;3.6187,1.7047,-2.8609;5.3139,1.4971,-2.3775;-.3306,.2619,-1.1677;-2.5846,.4175,-1.5795;-3.3971,-1.4051,-2.9452;-1.6704,-1.5678,-2.6602;-2.825,-3.7859,-2.5003;-2.1193,-3.3663,-.9334;-3.8573,-3.1747,-1.1988;-2.7476,1.6744,.2491;-6.3977,-.6056,.3753;-3.7916,3.4243,1.6129;-7.449,1.1678,1.7678;-6.1439,3.2002,2.3915;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 4.244478 0.000000 4.846965 4.889395 0.000000 4.737328 4.347017 2.266581 0.000000 5.163924 4.639297 8.571580 7.409229 0.000000 6.506381 6.152308 10.339267 9.614056 2.763785 0.000000 2.620341 2.371229 3.658936 2.800619 4.922107 6.889499 0.000000 3.205541 3.207301 6.767188 6.075100 2.284202 3.624554 3.302818 0.000000 1.838012 3.282463 4.785762 3.876820 4.126900 6.121398 1.471323 2.592232 0.000000 1.895384 4.336918 3.063984 3.448695 6.601131 8.143907 2.438305 4.626037 2.633701 0.000000 2.760284 3.128058 2.372656 2.418049 6.276846 8.007650 1.467703 4.411790 2.528937 1.571999 0.000000 2.918779 2.566944 5.758180 4.769713 2.821936 4.865291 2.118709 1.432563 1.562818 3.929220 3.457039 0.000000 3.264996 1.213778 4.646820 3.859971 4.102300 5.919493 1.380452 2.549543 2.082431 3.546161 2.533978 1.555076 0.000000 2.793376 5.512401 3.317843 3.374035 7.355272 9.141378 3.285321 5.647042 3.269699 1.537364 2.583226 4.789626 4.599743 0.000000 2.799879 5.103782 3.277378 4.489354 7.681521 8.848660 3.701967 5.524273 3.995491 1.530280 2.557294 5.095441 4.572267 2.520009 0.000000 4.151841 4.067994 1.260313 1.251399 7.474628 9.413577 2.568176 5.818738 3.726485 2.603307 1.569685 4.686093 3.652567 2.875089 3.383417 0.000000 4.405715 4.206728 8.083485 7.224946 1.226217 2.437763 4.529265 1.366041 3.724131 5.939197 5.734743 2.455956 3.687900 6.859279 6.854547 7.086470 0.000000 5.124612 5.260013 9.114382 8.516404 2.432093 1.421045 5.740292 2.441463 4.915138 6.792186 6.769164 3.806872 4.892203 7.809992 7.462958 8.228210 1.542612 0.000000 5.077164 6.320824 9.573600 9.043508 3.311251 2.382021 6.307556 3.209366 5.221229 6.917461 7.228377 4.494055 5.744217 7.777545 7.534216 8.718140 2.544415 1.538778 0.000000 5.710362 7.147982 10.268201 9.467700 3.335554 2.944298 6.873159 3.961502 5.624361 7.572899 7.919784 4.981966 6.429101 8.189888 8.378547 9.311263 3.088355 2.585189 1.531148 0.000000 7.234411 6.036073 10.585340 9.858808 3.257973 1.371657 7.211756 4.150290 6.690867 8.700364 8.338529 5.268852 6.060015 9.794190 9.380226 9.678272 3.079532 2.416142 3.674617 4.295491 0.000000 6.941359 5.053771 9.765233 9.143223 3.497832 2.457625 6.584161 3.879770 6.337860 8.184867 7.636273 4.860134 5.313639 9.385698 8.802726 8.918857 3.176152 2.880786 4.366168 5.218019 1.399975 0.000000 8.598913 7.291714 11.929416 11.120756 4.274411 2.341949 8.528574 5.499637 7.998579 10.082833 9.695854 6.556749 7.359366 11.144017 10.781969 11.000150 4.341142 3.662000 4.687578 5.050188 1.402553 2.425968 0.000000 8.105967 5.613059 10.447760 9.832085 4.636389 3.706366 7.452598 5.092243 7.406585 9.186215 8.469122 5.896777 6.106480 10.423826 9.767169 9.641156 4.477456 4.277349 5.747207 6.554782 2.416055 1.399127 2.785030 0.000000 9.551030 7.677120 12.479212 11.679650 5.240988 3.630235 9.202298 6.402373 8.857092 10.897321 10.350319 7.346729 7.938035 12.017405 11.568308 11.578961 5.359208 4.832363 5.990004 6.418891 2.420264 2.797323 1.391518 2.408851 0.000000 9.341816 6.941186 11.801646 11.092455 5.403246 4.171862 8.729755 6.241096 8.604381 10.501067 9.803865 7.070080 7.394376 11.697779 11.115599 10.962398 5.425636 5.090068 6.446332 7.078058 2.803829 2.431205 2.422979 1.393796 1.399369 0.000000 2.456279 4.158811 5.136520 3.897753 4.403598 6.634493 2.175685 3.342665 1.091427 3.104668 3.145865 2.272634 2.951170 3.218080 4.581302 4.015277 4.242319 5.502785 5.659302 5.783112 7.284158 7.060004 8.523446 8.141914 9.427274 9.265989 0.000000 3.195370 2.790799 2.564841 3.161877 6.489446 7.937550 2.070835 4.485960 3.187942 2.183561 1.095863 3.758535 2.591738 3.465429 2.572153 2.163903 5.826367 6.718113 7.294118 8.166316 8.152559 7.324365 9.517510 8.069031 10.087410 9.440807 4.005608 0.000000 3.822648 3.111586 6.403623 5.069503 2.357304 4.853173 2.776454 2.050007 2.228076 4.781782 4.225815 1.091392 2.233421 5.428260 6.059190 5.239315 2.507449 4.031248 4.766413 4.971843 5.207879 4.908706 6.370361 5.880339 7.135719 6.930864 2.489655 4.629866 0.000000 3.011518 5.427921 3.729699 3.062229 6.903398 8.934606 3.068507 5.464407 2.915986 2.194771 2.802023 4.446922 4.411118 1.093147 3.485156 2.977231 6.578197 7.673713 7.674057 7.917264 9.589588 9.236554 10.894350 10.272323 11.771845 11.497003 2.545012 3.846981 4.891802 0.000000 2.951192 6.346215 4.263516 4.453547 7.729061 9.355746 4.148271 6.032403 3.826732 2.175044 3.529916 5.357253 5.387185 1.092939 2.775529 3.946963 7.181490 7.995329 7.753037 8.114173 10.129930 9.836285 11.473059 10.955539 12.432282 12.205155 3.706016 4.311015 6.012220 1.775260 0.000000 3.774771 5.960783 2.710949 3.143817 8.278372 10.101413 3.850184 6.547834 4.153572 2.159901 2.863195 5.615162 5.185790 1.093995 2.734659 2.599011 7.798120 8.776195 8.813592 9.263461 10.683094 10.183389 12.040407 11.148409 12.852395 12.450942 4.115834 3.657252 6.235750 1.769313 1.775676 0.000000 3.050645 6.052769 4.163541 5.328014 8.152547 9.194763 4.534380 6.026396 4.540468 2.182594 3.521422 5.723239 5.430056 2.724629 1.094329 4.299679 7.292882 7.780564 7.637852 8.432847 9.849529 9.391480 11.242911 10.436012 12.114816 11.755913 5.006099 3.641360 6.676987 3.757631 2.530671 3.002990 0.000000 2.944109 4.725447 3.779493 5.025437 7.441876 8.340646 3.820221 5.191461 4.166153 2.181946 2.816586 4.972999 4.377435 3.481061 1.093867 3.875662 6.511248 6.977126 7.144696 8.152116 8.793763 8.151746 10.193561 9.071487 10.928726 10.429201 4.951868 2.426910 6.014395 4.342056 3.754934 3.766347 1.777949 0.000000 3.765688 5.463620 2.577899 4.242379 8.501025 9.773748 4.124344 6.373961 4.693619 2.135331 2.745743 5.802658 5.058519 2.783322 1.093447 3.064605 7.728268 8.411648 8.567728 9.406724 10.225000 9.554991 11.625163 10.431722 12.340922 11.802053 5.215841 2.703175 6.716546 3.764848 3.187302 2.550408 1.780567 1.774968 0.000000 2.912678 3.334761 6.616234 6.270066 3.174191 3.873294 3.477497 1.011592 2.878911 4.356304 4.298660 2.104300 2.809772 5.539274 5.004497 5.812324 2.061548 2.548216 3.174102 4.227772 4.412323 4.067061 5.806024 5.281076 6.701540 6.489921 3.779403 4.206445 2.958453 5.553967 5.854829 6.422667 5.462609 4.532762 5.903366 0.000000 5.050874 4.975051 8.832854 8.483067 3.240929 2.069356 5.690445 2.571016 5.055355 6.605452 6.556594 3.984885 4.780398 7.779863 7.084723 8.057056 2.171092 1.098112 2.155296 3.507576 2.639234 2.703213 3.953918 4.037127 4.955201 4.998857 5.813231 6.337973 4.434314 7.781363 7.988164 8.690534 7.433185 6.463722 8.011757 2.296589 0.000000 5.872789 7.089177 10.366848 9.983525 4.247006 2.601812 7.223422 4.117429 6.195932 7.695220 8.054937 5.470737 6.616973 8.616329 8.152544 9.580710 3.466698 2.132128 1.095406 2.166905 3.817752 4.605467 4.669720 5.915488 5.962253 6.502743 6.688761 8.025924 5.796555 8.597840 8.536970 9.640035 8.198330 7.674569 9.199207 3.916809 2.418063 0.000000 4.169985 6.015227 8.804586 8.421613 3.710924 3.318425 5.728328 2.958173 4.604353 6.030240 6.503325 4.156339 5.345659 6.879582 6.575653 8.011988 2.777418 2.144445 1.095671 2.170661 4.507831 4.956919 5.642378 6.347762 6.889091 7.200413 5.076672 6.592065 4.622391 6.864023 6.789437 7.916556 6.609046 6.222875 7.632397 2.714845 2.438257 1.757554 0.000000 6.029120 7.993295 10.752767 10.033841 4.374700 3.914698 7.507445 4.787195 6.178288 7.914486 8.450363 5.759735 7.208546 8.425454 8.646817 9.840584 4.081990 3.518816 2.165500 1.093845 5.282388 6.228492 5.969311 7.569839 7.355097 8.069751 6.261500 8.738462 5.813417 8.194507 8.208117 9.515277 8.562997 8.473384 9.703923 4.937860 4.309825 2.488653 2.505743 0.000000 5.246285 6.697501 9.669400 8.696116 2.807753 3.380089 6.220397 3.585835 4.922232 7.047225 7.343273 4.349522 5.872671 7.542801 8.011356 8.647567 2.794984 2.881195 2.186677 1.093879 4.623306 5.401786 5.450762 6.726496 6.761472 7.324972 4.938218 7.706423 4.204620 7.156914 7.518834 8.611513 8.112414 7.896531 8.999434 4.051890 3.866690 3.086465 2.533415 1.769039 0.000000 6.680370 7.657011 11.104555 10.209357 3.461464 2.642875 7.610275 4.573145 6.430659 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10.776782 12.213133 6.320047 4.405442 4.546282 5.699807 5.581077 5.257300 3.941086 4.305532 0.000000 8.156189 5.210935 10.011220 9.494663 5.183769 4.594565 7.271999 5.323693 7.439342 9.036384 8.189252 5.970207 5.898008 10.323594 9.553393 9.274832 4.962786 4.932408 6.438217 7.339996 3.394860 2.145772 3.871109 1.086119 3.397089 2.154291 8.236494 7.695293 6.026581 10.216025 10.929885 10.962937 10.299304 8.825213 10.126570 5.450800 4.548568 6.652466 6.905102 8.357091 7.442630 7.173394 2.452005 4.956179 0.000000 10.587580 8.726010 13.542548 12.694145 6.128334 4.485534 10.243710 7.432617 9.873604 11.959554 11.414555 8.363575 8.985051 13.055819 12.644667 12.627913 6.334894 5.776115 6.822620 7.123663 3.400747 3.883409 2.144125 3.396571 1.086117 2.159899 10.401547 11.165060 8.094506 12.783574 13.459370 13.900819 13.178720 12.008636 13.423240 7.753018 5.952319 6.726838 7.777096 8.008622 7.500674 6.368566 4.966545 2.487792 4.300309 0.000000 10.246609 7.544955 12.409838 11.714793 6.372002 5.256847 9.474895 7.181249 9.463955 11.307122 10.516649 7.924294 8.113370 12.524674 11.896086 11.602702 6.432352 6.155907 7.525481 8.159104 3.889138 3.414189 3.406914 2.156804 2.161946 1.085310 10.136910 10.104215 7.767857 12.326574 13.080577 13.230490 12.583244 11.186213 12.526916 7.422598 6.015013 7.565268 8.262256 9.151509 8.388678 7.665345 4.295646 4.314272 2.487892 2.494563 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3994991 0.0863160 0.0766958</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="2.328089" y3="-0.729942" z3="-1.824363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.214304" y3="2.039258" z3="1.193338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="5.973437" y3="1.825172" z3="0.092893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.224839" y3="0.451555" z3="1.733066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-1.921667" y3="-1.376011" z3="1.037196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.051893" y3="-0.619402" z3="-0.552828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="2.685602" y3="0.28986" z3="0.562767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="-0.454366" y3="-0.253094" z3="-0.30581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="2.039638" y3="-0.898191" z3="-0.016938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a10" x3="4.010707" y3="0.068261" z3="-1.472013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a11" x3="3.798029" y3="0.913448" z3="-0.163729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="0.678922" y3="-0.389963" z3="0.559732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="1.487741" y3="0.899736" z3="0.877145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="5.050086" y3="-1.048801" z3="-1.283995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="4.397339" y3="0.966256" z3="-2.649247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="5.129163" y3="1.075057" z3="0.652283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="-1.682196" y3="-0.768136" z3="-0.00047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="-2.742356" y3="-0.558292" z3="-1.101233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="-2.652106" y3="-1.651152" z3="-2.180747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="-2.875421" y3="-3.076856" z3="-1.668974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="-4.516808" y3="0.41534" z3="0.21828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-3.77648" y3="1.551757" z3="0.565269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-5.842417" y3="0.283373" z3="0.657027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.373588" y3="2.546776" z3="1.346905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-6.42142" y3="1.281388" z3="1.434871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="-5.690926" y3="2.422481" z3="1.784899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a27" x3="2.402331" y3="-1.857431" z3="0.356592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a28" x3="3.468071" y3="1.9190" z3="-0.448171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a29" x3="0.359089" y3="-0.941866" z3="1.445308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a30" x3="4.81825" y3="-1.68318" z3="-0.424468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a31" x3="5.100916" y3="-1.676776" z3="-2.177068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a32" x3="6.033738" y3="-0.600008" z3="-1.117144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a33" x3="4.581019" y3="0.380923" z3="-3.555449">
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                           <atom elementType="H" id="a46" x3="-7.44897" y3="1.167828" z3="1.767881">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C18H21N2O5S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">356.26799999999974</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/18C.2N.5O.S.21H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;2;3;4;5;6;1;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3281,-.7299,-1.8244;1.2143,2.0393,1.1933;5.9734,1.8252,.0929;5.2248,.4516,1.7331;-1.9217,-1.376,1.0372;-4.0519,-.6194,-.5528;2.6856,.2899,.5628;-.4544,-.2531,-.3058;2.0396,-.8982,-.0169;4.0107,.0683,-1.472;3.798,.9134,-.1637;.6789,-.39,.5597;1.4877,.8997,.8771;5.0501,-1.0488,-1.284;4.3973,.9663,-2.6492;5.1292,1.0751,.6523;-1.6822,-.7681,-.0005;-2.7424,-.5583,-1.1012;-2.6521,-1.6512,-2.1807;-2.8754,-3.0769,-1.669;-4.5168,.4153,.2183;-3.7765,1.5518,.5653;-5.8424,.2834,.657;-4.3736,2.5468,1.3469;-6.4214,1.2814,1.4349;-5.6909,2.4225,1.7849;2.4023,-1.8574,.3566;3.4681,1.919,-.4482;.3591,-.9419,1.4453;4.8182,-1.6832,-.4245;5.1009,-1.6768,-2.1771;6.0337,-.6,-1.1171;4.581,.3809,-3.5554;3.6187,1.7048,-2.8609;5.3139,1.4971,-2.3775;-.3306,.2618,-1.1677;-2.5846,.4175,-1.5796;-3.3971,-1.4051,-2.9452;-1.6705,-1.5678,-2.6603;-2.825,-3.7859,-2.5003;-2.1193,-3.3663,-.9334;-3.8573,-3.1747,-1.1987;-2.7476,1.6744,.249;-6.3977,-.6055,.3753;-3.7916,3.4244,1.6129;-7.449,1.1678,1.7679;-6.1438,3.2002,2.3915;</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3994951 0.0863165 0.0766961</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="2.328089" y3="-0.729942" z3="-1.824363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.214304" y3="2.039258" z3="1.193338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="5.973437" y3="1.825172" z3="0.092893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="5.224839" y3="0.451555" z3="1.733066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-1.921667" y3="-1.376011" z3="1.037196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.051893" y3="-0.619402" z3="-0.552828">
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2.170660 4.507832 4.956919 5.642380 6.347762 6.889094 7.200415 5.076701 6.592096 4.622396 6.864070 6.789471 7.916600 6.609084 6.222935 7.632450 2.714849 2.438251 1.757554 0.000000 6.029169 7.993279 10.752801 10.033877 4.374695 3.914706 7.507462 4.787178 6.178309 7.914534 8.450392 5.759727 7.208541 8.425504 8.646874 9.840617 4.081982 3.518816 2.165500 1.093845 5.282396 6.228499 5.969320 7.569846 7.355106 8.069759 6.261519 8.738482 5.813394 8.194558 8.208164 9.515326 8.563053 8.473450 9.703979 4.937851 4.309824 2.488654 2.505741 0.000000 5.246316 6.697470 9.669413 8.696135 2.807749 3.380101 6.220397 3.585808 4.922241 7.047251 7.343282 4.349503 5.872651 7.542831 8.011387 8.647580 2.794971 2.881194 2.186677 1.093879 4.623313 5.401795 5.450768 6.726503 6.761477 7.324977 4.938230 7.706421 4.204588 7.156949 7.518860 8.611545 8.112443 7.896567 8.999464 4.051870 3.866685 3.086466 2.533414 1.769039 0.000000 6.680403 7.656976 11.104564 10.209369 3.461448 2.642887 7.610274 4.573127 6.430669 8.514555 8.740080 5.605779 7.034231 9.157992 9.348332 10.111579 3.458150 2.845786 2.176747 1.093083 3.915559 5.045603 4.398076 6.283524 5.776474 6.602512 6.583132 8.953826 5.454802 8.836844 9.135155 10.221008 9.455288 9.080904 10.359826 4.924276 3.830018 2.528498 3.082305 1.770110 1.768539 0.000000 5.986835 4.089174 8.723717 8.201042 3.257031 2.757843 5.615585 3.046615 5.441171 7.156541 6.602605 4.012353 4.351153 8.400566 7.742826 7.909795 2.676418 2.609237 4.119731 5.125371 2.171708 1.083364 3.417514 2.147155 3.880432 3.403204 6.245548 6.259411 4.234055 8.304735 8.872156 9.173377 8.357962 7.085314 8.480385 3.137538 2.224884 4.484235 4.487322 6.113941 5.215492 5.180898 0.000000 8.999670 8.099822 12.610864 11.749255 4.589862 2.522822 9.129282 5.992641 8.451551 10.592557 10.322374 7.082336 8.043526 11.575939 11.320431 11.652054 4.733279 3.942620 4.653663 4.763747 2.145862 3.400138 1.085301 3.870164 2.164176 3.413989 8.888682 10.216921 6.849275 11.295982 11.827137 12.520739 11.702868 10.776774 12.213125 6.320044 4.405453 4.546290 5.699812 5.581088 5.257305 3.941097 4.305532 0.000000 8.156155 5.210874 10.011139 9.494606 5.183777 4.594566 7.271964 5.323709 7.439330 9.036329 8.189191 5.970210 5.897971 10.323551 9.553318 9.274765 4.962795 4.932412 6.438220 7.340003 3.394860 2.145772 3.871109 1.086119 3.397088 2.154291 8.236499 7.695206 6.026607 10.215996 10.929836 10.962891 10.299223 8.825128 10.126502 5.450804 4.548569 6.652466 6.905102 8.357097 7.442638 7.173405 2.452004 4.956179 0.000000 10.587569 8.725927 13.542478 12.694081 6.128303 4.485533 10.243665 7.432610 9.873586 11.959521 11.414501 8.363550 8.984992 13.055795 12.644631 12.627850 6.334880 5.776116 6.822625 7.123669 3.400746 3.883409 2.144125 3.396571 1.086117 2.159899 10.401541 11.164986 8.094483 12.783557 13.459347 13.900792 13.178683 12.008597 13.423204 7.753016 5.952331 6.726846 7.777100 8.008631 7.500677 6.368575 4.966544 2.487791 4.300309 0.000000 10.246582 7.544874 12.409748 11.714717 6.371986 5.256848 9.474847 7.181252 9.463934 11.307070 10.516581 7.924278 8.113314 12.524631 11.896022 11.602624 6.432347 6.155911 7.525486 8.159111 3.889139 3.414189 3.406914 2.156804 2.161946 1.085310 10.136904 10.104125 7.767853 12.326542 13.080534 13.230444 12.583177 11.186142 12.526853 7.422598 6.015022 7.565274 8.262259 9.151517 8.388683 7.665355 4.295646 4.314272 2.487892 2.494564 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3994951 0.0863165 0.0766961</array>
                  </module>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="47">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="47">16 8 8 8 8 8 7 7 6 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 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002160118 -0.005459943 -0.012534175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002413502 0.004230269 0.005667007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023255221 -0.060742041 -0.000672683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003104955 -0.030570417 0.009861372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002930224 -0.000038832 -0.008220107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008949064 -0.005238292 0.005035269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001097129 -0.004802515 -0.002985412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010621768 -0.006496698 0.012875476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005354075 0.011721011 0.001403571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004018104 0.010225551 -0.004723210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000436968 -0.014838204 0.011981603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024771388 -0.026366233 0.005770722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009924319 0.001717258 -0.008721071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009489861 -0.002078889 -0.000477031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003388688 0.007858906 -0.004637909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.049388909 0.120956182 0.000821856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022697383 0.000594354 -0.000855339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003656389 0.001494920 -0.017056664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005122824 -0.008378858 0.001035613</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001514564 -0.006782374 0.001479577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005588986 -0.002626780 -0.002212972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008150390 0.012138982 0.001455084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009675929 -0.000083748 -0.000222294</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001198150 -0.000041501 -0.000412137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000129474 0.001447624 0.001552481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000983649 0.004875458 -0.000573034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003248663 0.001533991 -0.005938922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001926630 0.001876055 -0.004595831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003180037 -0.000858568 -0.002869064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001223278 0.000889683 -0.000189560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003617340 -0.000543794 0.002113511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003455961 0.000290693 0.003624589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000371181 -0.001996391 0.000395958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000236493 -0.001767978 -0.000196866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000680182 -0.006192790 0.002890871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004272340 -0.000394643 0.005916029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002139907 0.002034833 0.004107708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003124779 0.003964730 -0.000951364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001062531 0.003308088 -0.000551393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000154433 -0.000039439 0.000336951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000842568 0.000283837 0.001199180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001116332 0.000308864 0.000067732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001788560 -0.002495300 -0.000227877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002600290 -0.001607198 0.000066546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000409078 -0.000413978 0.000228449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000604641 -0.000891204 0.000026726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000373 -0.000004681 -0.000088966</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.120956182</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013896548</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">4</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1582.55722661</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT51568.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2025-11-27T13:11:47.000</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="47">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">S O O O O O N N C 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 H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">0.047776 -0.522223 -0.738018 -0.598300 -0.556832 -0.542369 -0.410274 -0.558603 -0.085017 -0.124850 0.021161 -0.016026 0.586420 -0.302824 -0.311984 0.522983 0.606311 0.085486 -0.181499 -0.326339 0.313082 -0.118087 -0.121756 -0.109545 -0.108332 -0.100362 0.164401 0.124526 0.146842 0.112404 0.115146 0.124187 0.110132 0.112765 0.131933 0.301924 0.116420 0.116458 0.112687 0.105987 0.112488 0.115135 0.108111 0.104688 0.107270 0.106755 0.099763</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="95">-19.05758 -14.37872 -14.36206 -10.30086 -10.29510 -10.25956 -10.25651 -10.25240 -10.24667 -10.24546 -10.23574 -10.21442 -10.19539 -10.19328 -10.19276 -10.19074 -10.18778 -10.18510 -10.17566 -10.17524 -10.17424 -7.93533 -5.90000 -5.89714 -5.89022 -1.07509 -1.05295 -1.04272 -0.99342 -0.97556 -0.93504 -0.90478 -0.85303 -0.82567 -0.80356 -0.77252 -0.74872 -0.73857 -0.72749 -0.70708 -0.68707 -0.67038 -0.62646 -0.62139 -0.60804 -0.60447 -0.58808 -0.56166 -0.54852 -0.53485 -0.51589 -0.49736 -0.49328 -0.48997 -0.47854 -0.47580 -0.47022 -0.45413 -0.44583 -0.44166 -0.43631 -0.43119 -0.42658 -0.42347 -0.41997 -0.41213 -0.40604 -0.39228 -0.39171 -0.38566 -0.38181 -0.37845 -0.37610 -0.36285 -0.36254 -0.35977 -0.35863 -0.35562 -0.35072 -0.34385 -0.34028 -0.33011 -0.32671 -0.32411 -0.31542 -0.29041 -0.26714 -0.25985 -0.25520 -0.25403 -0.23451 -0.22436 -0.21969 -0.20487 -0.20148</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="399">-0.00793 -0.00013 0.00690 0.00889 0.01336 0.05766 0.07864 0.08514 0.09335 0.10282 0.10917 0.12097 0.13200 0.13635 0.13892 0.14724 0.14845 0.15179 0.15766 0.16077 0.16384 0.16699 0.17007 0.17554 0.17780 0.18031 0.19082 0.19263 0.19602 0.20107 0.20422 0.20704 0.21475 0.22056 0.22616 0.23084 0.24050 0.25303 0.25910 0.26602 0.27188 0.28871 0.30046 0.30329 0.30743 0.32113 0.34221 0.34567 0.35297 0.35577 0.36843 0.38567 0.39559 0.40603 0.42084 0.42808 0.45665 0.46704 0.48376 0.49113 0.50353 0.50897 0.51418 0.52617 0.53122 0.53513 0.53709 0.54438 0.54667 0.55531 0.55669 0.56846 0.57051 0.57692 0.58707 0.59060 0.59304 0.59597 0.60188 0.60901 0.61314 0.61453 0.61589 0.62801 0.63699 0.64326 0.65363 0.66003 0.66849 0.66926 0.68083 0.68271 0.68902 0.69523 0.70480 0.71900 0.72493 0.73071 0.74310 0.75291 0.75646 0.76885 0.77717 0.78202 0.79754 0.79963 0.81012 0.82234 0.82567 0.83377 0.83712 0.83900 0.84618 0.84803 0.85936 0.86081 0.86305 0.86357 0.87520 0.87984 0.88691 0.88709 0.89371 0.89763 0.90277 0.90764 0.91211 0.91726 0.92213 0.93015 0.93886 0.93970 0.94347 0.94987 0.95304 0.96297 0.96765 0.97383 0.98064 0.99252 1.00317 1.01327 1.01466 1.02470 1.03179 1.04709 1.05708 1.06425 1.07429 1.08447 1.09768 1.10944 1.11315 1.12067 1.12738 1.13185 1.15220 1.15911 1.16517 1.17750 1.19252 1.19912 1.21678 1.23466 1.24174 1.26236 1.27443 1.28859 1.29885 1.31045 1.31607 1.34025 1.35113 1.37071 1.37831 1.38870 1.40055 1.40251 1.41812 1.42279 1.42634 1.44296 1.46125 1.47055 1.47496 1.48731 1.50090 1.51332 1.52119 1.56169 1.56724 1.58074 1.59432 1.61736 1.63626 1.64143 1.65335 1.66604 1.68848 1.71176 1.71918 1.73187 1.73929 1.75341 1.76259 1.76716 1.77675 1.78355 1.79305 1.80067 1.80658 1.82206 1.82768 1.83559 1.83700 1.85153 1.85628 1.86272 1.87531 1.87814 1.88012 1.88856 1.89528 1.89907 1.90858 1.91437 1.91947 1.92646 1.93124 1.93683 1.94902 1.95050 1.96174 1.96605 1.97534 1.98112 1.98896 1.99229 2.00325 2.00498 2.01016 2.02094 2.02424 2.03458 2.03833 2.04662 2.05538 2.06473 2.07151 2.07688 2.08672 2.09280 2.10914 2.11355 2.11771 2.11955 2.13412 2.14107 2.14530 2.15977 2.16436 2.18290 2.19618 2.20850 2.22867 2.24099 2.24908 2.26837 2.27701 2.28314 2.29065 2.30384 2.30853 2.32223 2.33378 2.33878 2.35136 2.35653 2.36704 2.37479 2.37901 2.39357 2.39697 2.41336 2.42545 2.44561 2.45032 2.46105 2.46675 2.48107 2.48534 2.49248 2.50123 2.51430 2.52410 2.54121 2.55029 2.55243 2.56180 2.57109 2.57603 2.58677 2.59319 2.60172 2.60426 2.62638 2.63858 2.64603 2.66125 2.67196 2.67602 2.67918 2.68660 2.69524 2.69911 2.71532 2.72281 2.73767 2.75128 2.75775 2.76345 2.76970 2.77369 2.78792 2.79653 2.82458 2.84553 2.84728 2.86516 2.86535 2.87684 2.88498 2.89831 2.90675 2.91480 2.91979 2.92449 2.94132 2.96568 2.96948 2.99952 3.01736 3.04888 3.05554 3.07195 3.09087 3.11157 3.14217 3.15034 3.19789 3.19878 3.21230 3.22042 3.24141 3.25326 3.25595 3.31439 3.32348 3.38639 3.39598 3.41013 3.42138 3.42747 3.43300 3.43707 3.45665 3.47897 3.48546 3.49485 3.51179 3.52915 3.55163 3.89751 3.91628 3.97309 4.06782 4.12021 4.14209 4.15476 4.16910 4.21203 4.24115 4.28215 4.34322 4.38766 4.40509 4.42073 4.45046 4.48682 4.49697 4.54229 4.57810 4.61651 4.67017 4.68916 4.73297 4.79079 4.85521 4.88952</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                  <module cmlx:templateRef="l103.init">
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                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
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                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">9 18 9 9 11 12 12 17 1 1 1 7 7 12 1 1 1 11 11 14 7 7 7 10 10 16 8 8 8 9 9 13 2 2 7 10 10 10 30 30 31 10 10 10 33 33 34 3 3 4 5 5 8 6 6 6 17 17 19 18 18 18 20 20 38 19 19 19 40 40 41 6 6 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">10 21 11 13 13 17 36 36 7 12 27 12 27 27 11 14 15 14 15 15 10 16 28 16 28 28 9 13 29 13 29 29 7 12 12 30 31 32 31 32 32 33 34 35 34 35 35 4 11 11 8 18 18 17 19 37 19 37 37 20 38 39 38 39 39 40 41 42 41 42 42 22 23 23 24 43 43 25 44 44 26 45 45 26 46 46 25 47 47</array>
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                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="133">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="133">10 10 10 9 9 9 21 21 21 18 18 11 11 11 13 13 13 9 9 9 13 13 13 9 9 11 11 17 17 17 36 36 36 12 12 36 36 1 1 1 7 7 7 27 27 27 1 1 1 14 14 14 15 15 15 1 1 1 11 11 11 15 15 15 1 1 1 11 11 11 14 14 14 7 7 10 10 28 28 8 8 9 9 29 29 5 5 5 8 8 8 6 6 6 17 17 17 37 37 37 18 18 18 38 38 38 39 39 39 6 6 23 23 6 6 22 22 21 21 43 43 21 21 44 44 22 22 45 45 23 23 46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="133">1 1 1 1 1 1 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="133">9 9 9 10 10 10 18 18 18 21 21 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 12 12 12 12 12 12 17 17 17 17 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="133">7 12 27 11 14 15 17 19 37 22 23 1 12 27 1 12 27 10 16 28 10 16 28 2 12 2 12 9 13 29 9 13 29 5 18 5 18 8 13 29 8 13 29 8 13 29 7 16 28 7 16 28 7 16 28 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 3 4 3 4 3 4 2 7 2 7 2 7 6 19 37 6 19 37 20 38 39 20 38 39 20 38 39 40 41 42 40 41 42 40 41 42 24 43 24 43 25 44 25 44 26 45 26 45 26 46 26 46 25 47 25 47 24 47 24 47</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="133">34.2107 130.1919 -90.8183 -35.1677 85.2153 -154.3544 72.7749 -165.7335 -48.1243 -2.2793 177.1145 -26.2952 -144.8576 96.1397 108.2913 -10.2712 -129.2738 -0.0014 -124.9708 115.9339 -119.0199 116.0107 -3.0846 -165.6255 10.3271 -35.8361 140.1165 130.4764 -130.6975 -0.5836 -50.5923 48.2339 178.3477 0.6953 -177.4426 -178.2188 3.6433 21.6323 -96.137 150.4239 126.9107 9.1414 -104.2977 -115.2335 126.9972 13.5581 25.5646 152.6423 -89.2395 -92.2227 34.8549 152.9731 143.4997 -89.4227 28.6955 -62.5674 58.5915 177.8904 53.2181 174.377 -66.3241 177.8093 -61.0318 58.267 -66.5225 55.0652 173.9769 178.0234 -60.3889 58.5228 52.6805 174.2682 -66.8201 -167.6648 13.1703 70.1564 -109.0085 -48.7575 132.0777 45.5536 -130.1485 165.9493 -9.7528 -81.6423 102.6557 24.757 -94.2128 145.8616 -157.0843 83.9459 -35.9797 -60.5738 61.7307 176.0686 60.4691 -177.2264 -62.8885 -179.0367 -56.7322 57.6057 178.281 -61.8389 58.691 57.7269 177.6069 -61.8631 -59.7416 60.1385 -179.3316 179.2342 -1.3032 -0.1328 179.3298 -179.3525 0.5193 0.074 179.9458 0.062 179.903 -179.4128 0.4282 0.0576 179.9584 -179.8108 0.09 0.0678 179.9496 -179.7712 0.1106 -0.1278 179.9904 179.9722 0.0904</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="133">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="135">0.00165 0.00196 0.00249 0.00321 0.00344 0.00365 0.00379 0.00439 0.00450 0.00531 0.00568 0.01371 0.01516 0.01600 0.01733 0.01747 0.01802 0.02203 0.02274 0.02536 0.02716 0.02741 0.02850 0.02984 0.03361 0.03460 0.03529 0.03606 0.03845 0.03915 0.04062 0.04249 0.04392 0.04458 0.04517 0.04520 0.04638 0.04749 0.04875 0.04964 0.05063 0.05503 0.05790 0.06020 0.06557 0.06663 0.06810 0.07306 0.07508 0.07547 0.08207 0.09545 0.10616 0.10714 0.10794 0.11165 0.11650 0.11818 0.12266 0.12312 0.12342 0.12410 0.12572 0.12654 0.13283 0.14407 0.14438 0.14573 0.15119 0.15499 0.15714 0.15938 0.16955 0.17097 0.17282 0.18118 0.18152 0.18574 0.19047 0.19117 0.19388 0.19966 0.20156 0.21141 0.21904 0.22069 0.22122 0.22603 0.22916 0.25295 0.26693 0.27490 0.27686 0.28334 0.29778 0.30449 0.30957 0.31265 0.32283 0.33117 0.33397 0.33853 0.33902 0.33951 0.34007 0.34037 0.34066 0.34147 0.34163 0.34195 0.34310 0.34572 0.34690 0.34753 0.34820 0.34871 0.35304 0.35871 0.36097 0.36296 0.36468 0.36946 0.37918 0.39771 0.41787 0.45162 0.46374 0.46758 0.47316 0.50295 0.54123 0.58535 0.76257 0.81795 0.84536</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 75.16 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">0.00001447 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="271">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="271">3.47334 3.58176 2.29371 2.38165 2.36480 2.31721 2.68539 2.59206 2.78040 2.77356 2.60868 2.70715 2.58144 1.91163 2.95329 2.06250 2.97065 2.90520 2.89181 2.96627 2.07088 2.93867 2.06243 2.06575 2.06535 2.06735 2.06798 2.06711 2.06632 2.91511 2.90787 2.07513 2.89345 2.07002 2.07052 2.06707 2.06713 2.06563 2.64557 2.65044 2.64397 2.04726 2.62959 2.05092 2.63389 2.05247 2.64442 2.05246 2.05094 1.56586 2.09077 2.07237 1.63634 2.19285 2.14121 2.05630 2.08553 1.81793 2.05978 1.94426 1.54508 2.01411 2.03629 1.83489 1.89328 1.90541 1.96097 1.93790 1.92800 1.86091 2.01437 1.86516 1.95333 1.89448 1.87109 2.09084 2.04378 1.88256 1.46275 1.97155 1.98908 2.30443 2.36687 1.60924 1.95460 1.92730 1.90547 1.89539 1.88477 1.89496 1.94505 1.94463 1.88122 1.89692 1.90157 1.89337 2.25063 1.98081 2.05163 2.15507 2.13775 1.98989 1.93060 1.86946 1.91631 1.94301 1.91027 1.89346 2.00233 1.86520 1.88131 1.92109 1.92599 1.86175 1.92076 1.95018 1.93712 1.88361 1.88628 1.88379 2.18029 2.01001 2.09284 2.08297 2.11972 2.08046 2.09514 2.07085 2.11719 2.11238 2.07456 2.09623 2.10302 2.08295 2.09721 2.08002 2.10148 2.10168 0.59709 2.27228 -1.58508 -0.61379 1.48729 -2.69399 1.27016 -2.89259 -0.83993 -0.03978 3.09123 -0.45894 -2.52824 1.67795 1.89004 -0.17927 -2.25625 -0.00003 -2.18115 2.02343 -2.07729 2.02477 -0.05384 -2.89071 0.18024 -0.62546 2.44549 2.27724 -2.28110 -0.01019 -0.88300 0.84184 3.11275 0.01214 -3.09696 -3.11051 0.06359 0.37756 -1.67791 2.62539 2.21501 0.15955 -1.82034 -2.01120 2.21652 0.23663 0.44619 2.66411 -1.55752 -1.60959 0.60833 2.66988 2.50454 -1.56072 0.50083 -1.09201 1.02261 3.10477 0.92883 3.04345 -1.15757 3.10336 -1.06521 1.01695 -1.16104 0.96107 3.03647 3.10709 -1.05399 1.02142 0.91945 3.04155 -1.16623 -2.92630 0.22987 1.22446 -1.90256 -0.85098 2.30519 0.79506 -2.27152 2.89636 -0.17022 -1.42493 1.79168 0.43209 -1.64432 2.54577 -2.74164 1.46513 -0.62796 -1.05721 1.07740 3.07298 1.05539 -3.09318 -1.09761 -3.12478 -0.99016 1.00541 3.11159 -1.07929 1.02435 1.00752 3.09983 -1.07972 -1.04269 1.04961 -3.12993 3.12823 -0.02275 -0.00232 3.12990 -3.13029 0.00906 0.00129 3.14065 0.00108 3.13990 -3.13134 0.00747 0.00101 3.14087 -3.13829 0.00157 0.00118 3.14071 -3.13760 0.00193 -0.00223 3.14142 3.14111 0.00158</array>
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                        <array dataType="xsd:string" dictRef="g:symbol" size="132">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="132">10 10 10 9 9 9 21 21 21 18 18 11 11 11 13 13 13 9 9 9 13 13 13 9 9 11 11 17 17 17 36 36 36 12 12 36 36 1 1 1 7 7 7 27 27 27 1 1 1 14 14 14 15 15 15 1 1 1 11 11 11 15 15 15 1 1 1 11 11 11 14 14 14 7 7 10 10 28 28 8 8 9 9 29 29 5 5 5 8 8 8 6 6 6 17 17 17 37 37 37 18 18 18 38 38 38 39 39 39 6 6 23 23 6 6 22 22 21 21 43 43 21 21 44 44 22 22 45 45 23 23 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="132">1 1 1 1 1 1 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="132">9 9 9 10 10 10 18 18 18 21 21 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 12 12 12 12 12 12 17 17 17 17 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 13 13 13 13 13 13 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="132">7 12 27 11 14 15 17 19 37 22 23 1 12 27 1 12 27 10 16 28 10 16 28 2 12 2 12 9 13 29 9 13 29 5 18 5 18 8 13 29 8 13 29 8 13 29 7 16 28 7 16 28 7 16 28 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 3 4 3 4 3 4 2 7 2 7 2 7 6 19 37 6 19 37 20 38 39 20 38 39 20 38 39 40 41 42 40 41 42 40 41 42 24 43 24 43 25 44 25 44 26 45 26 45 26 46 26 46 25 47 25 47 24 47 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="132">34.2107 130.1919 -90.8183 -35.1677 85.2153 -154.3544 72.7749 -165.7335 -48.1243 -2.2793 177.1145 -26.2952 -144.8576 96.1397 108.2913 -10.2712 -129.2738 -0.0014 -124.9708 115.9339 -119.0199 116.0107 -3.0846 -165.6255 10.3271 -35.8361 140.1165 130.4764 -130.6975 -0.5836 -50.5923 48.2339 178.3477 0.6953 -177.4426 -178.2188 3.6433 21.6323 -96.137 150.4239 126.9107 9.1414 -104.2977 -115.2335 126.9972 13.5581 25.5646 152.6423 -89.2395 -92.2227 34.8549 152.9731 143.4997 -89.4227 28.6955 -62.5674 58.5915 177.8904 53.2181 174.377 -66.3241 177.8093 -61.0318 58.267 -66.5225 55.0652 173.9769 178.0234 -60.3889 58.5228 52.6805 174.2682 -66.8201 -167.6648 13.1703 70.1564 -109.0085 -48.7575 132.0777 45.5536 -130.1485 165.9493 -9.7528 -81.6423 102.6557 24.757 -94.2128 145.8616 -157.0843 83.9459 -35.9797 -60.5738 61.7307 176.0686 60.4691 -177.2264 -62.8885 -179.0367 -56.7322 57.6057 178.281 -61.8389 58.691 57.7269 177.6069 -61.8631 -59.7416 60.1385 -179.3316 179.2342 -1.3032 -0.1328 179.3298 -179.3525 0.5193 0.074 179.9458 0.062 179.903 -179.4128 0.4282 0.0576 179.9584 -179.8108 0.09 0.0678 179.9496 -179.7712 0.1106 -0.1278 179.9904 179.9722</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="132">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d,p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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="1128">0.000000 4.244467 0.000000 4.846962 4.889393 0.000000 4.737341 4.347011 2.266581 0.000000 5.163947 4.639263 8.571578 7.409236 0.000000 6.506396 6.152268 10.339253 9.614053 2.763783 0.000000 2.620344 2.371230 3.658938 2.800620 4.922107 6.889496 0.000000 3.205533 3.207301 6.767186 6.075106 2.284202 3.624555 3.302821 0.000000 1.838015 3.282461 4.785764 3.876833 4.126917 6.121410 1.471323 2.592230 0.000000 1.895384 4.336911 3.063981 3.448705 6.601144 8.143911 2.438307 4.626032 2.633702 0.000000 2.760283 3.128053 2.372656 2.418050 6.276844 8.007641 1.467704 4.411788 2.528937 1.571999 0.000000 2.918775 2.566944 5.758181 4.769720 2.821936 4.865289 2.118710 1.432563 1.562816 3.929217 3.457037 0.000000 3.264993 1.213777 4.646822 3.859971 4.102280 5.919472 1.380454 2.549545 2.082430 3.546160 2.533977 1.555076 0.000000 2.793374 5.512396 3.317849 3.374058 7.355292 9.141390 3.285320 5.647033 3.269696 1.537364 2.583227 4.789621 4.599742 0.000000 2.799878 5.103773 3.277370 4.489358 7.681530 8.848661 3.701971 5.524269 3.995493 1.530280 2.557295 5.095439 4.572267 2.520009 0.000000 4.151844 4.067990 1.260313 1.251399 7.474630 9.413568 2.568178 5.818739 3.726490 2.603309 1.569685 4.686096 3.652568 2.875100 3.383416 0.000000 4.405727 4.206703 8.083482 7.224952 1.226217 2.437762 4.529266 1.366041 3.724142 5.939204 5.734741 2.455956 3.687887 6.859288 6.854552 7.086470 0.000000 5.124626 5.259988 9.114378 8.516410 2.432092 1.421046 5.740295 2.441463 4.915149 6.792194 6.769163 3.806873 4.892192 7.810003 7.462964 8.228211 1.542612 0.000000 5.077201 6.320814 9.573623 9.043537 3.311253 2.382023 6.307576 3.209363 5.221253 6.917496 7.228401 4.494059 5.744220 7.777580 7.534254 8.718166 2.544415 1.538778 0.000000 5.710400 7.147958 10.268220 9.467723 3.335547 2.944308 6.873167 3.961484 5.624377 7.572933 7.919800 4.981956 6.429089 8.189925 8.378588 9.311283 3.088346 2.585189 1.531148 0.000000 7.234409 6.036016 10.585301 9.858782 3.257962 1.371657 7.211735 4.150290 6.690865 8.700348 8.338499 5.268843 6.059979 9.794181 9.380204 9.678240 3.079528 2.416144 3.674620 4.295499 0.000000 6.941343 5.053716 9.765182 9.143191 3.497839 2.457626 6.584139 3.879782 6.337858 8.184837 7.636234 4.860135 5.313607 9.385677 8.802683 8.918816 3.176160 2.880789 4.366170 5.218027 1.399975 0.000000 8.598911 7.291644 11.929368 11.120716 4.274385 2.341949 8.528543 5.499632 7.998570 10.082814 9.695816 6.556730 7.359319 11.144006 10.781947 11.000107 4.341130 3.662002 4.687582 5.050196 1.402553 2.425967 0.000000 8.105942 5.612993 10.447688 9.832033 4.636388 3.706367 7.452563 5.092253 7.406574 9.186171 8.469067 5.896773 6.106438 10.423792 9.767110 9.641096 4.477460 4.277352 5.747210 6.554790 2.416056 1.399127 2.785029 0.000000 9.551018 7.677042 12.479146 11.679593 5.240963 3.630235 9.202257 6.402370 8.857077 10.897289 10.350268 7.346709 7.937981 12.017381 11.568270 11.578902 5.359197 4.832366 5.990009 6.418898 2.420264 2.797323 1.391518 2.408850 0.000000 9.341795 6.941109 11.801569 11.092392 5.403232 4.171863 8.729713 6.241099 8.604365 10.501023 9.803805 7.070066 7.394324 11.697745 11.115544 10.962330 5.425633 5.090071 6.446336 7.078065 2.803829 2.431205 2.422979 1.393796 1.399369 0.000000 2.456280 4.158815 5.136526 3.897775 4.403628 6.634513 2.175687 3.342663 1.091427 3.104668 3.145868 2.272635 2.951173 3.218077 4.581303 4.015287 4.242336 5.502801 5.659326 5.783129 7.284168 7.060015 8.523448 8.141918 9.427272 9.265987 0.000000 3.195365 2.790785 2.564842 3.161871 6.489429 7.937524 2.070834 4.485953 3.187938 2.183562 1.095863 3.758528 2.591731 3.465432 2.572158 2.163901 5.826353 6.718099 7.294132 8.166323 8.152511 7.324305 9.517454 8.068953 10.087339 9.440726 4.005606 0.000000 3.822645 3.111589 6.403626 5.069512 2.357305 4.853174 2.776453 2.050008 2.228074 4.781781 4.225814 1.091392 2.233420 5.428257 6.059189 5.239320 2.507449 4.031248 4.766409 4.971820 5.207876 4.908723 6.370344 5.880352 7.135704 6.930861 2.489658 4.629858 0.000000 3.011523 5.427915 3.729698 3.062248 6.903426 8.934626 3.068503 5.464403 2.915986 2.194771 2.802019 4.446920 4.411116 1.093147 3.485156 2.977235 6.578212 7.673731 7.674096 7.917304 9.589589 9.236546 10.894346 10.272301 11.771830 11.496979 2.545012 3.846979 4.891802 0.000000 2.951180 6.346203 4.263526 4.453571 7.729076 9.355752 4.148264 6.032382 3.826719 2.175043 3.529916 5.357237 5.387176 1.092939 2.775534 3.946975 7.181491 7.995332 7.753065 8.114206 10.129918 9.836259 11.473047 10.955501 12.432259 12.205119 3.705999 4.311018 6.012206 1.775259 0.000000 3.774768 5.960788 2.710963 3.143851 8.278395 10.101424 3.850192 6.547832 4.153576 2.159901 2.863205 5.615165 5.185798 1.093995 2.734652 2.599032 7.798132 8.776207 8.813627 9.263498 10.683084 10.183367 12.040394 11.148372 12.852368 12.450904 4.115838 3.657263 6.235756 1.769313 1.775676 0.000000 3.050635 6.052753 4.163542 5.328028 8.152553 9.194757 4.534380 6.026378 4.540464 2.182594 3.521423 5.723228 5.430048 2.724635 1.094329 4.299685 7.292879 7.780560 7.637881 8.432884 9.849501 9.391430 11.242886 10.435946 12.114776 11.755855 5.006094 3.641361 6.676978 3.757637 2.530682 3.002990 0.000000 2.944117 4.725430 3.779470 5.025428 7.441884 8.340647 3.820223 5.191463 4.166158 2.181946 2.816580 4.973000 4.377432 3.481061 1.093867 3.875648 6.511255 6.977136 7.144743 8.152163 8.793739 8.151698 10.193537 9.071420 10.928685 10.429141 4.951872 2.426902 6.014396 4.342056 3.754941 3.766339 1.777949 0.000000 3.765688 5.463626 2.577895 4.242383 8.501038 9.773753 4.124354 6.373965 4.693624 2.135331 2.745752 5.802664 5.058530 2.783315 1.093447 3.064607 7.728277 8.411659 8.567769 9.406764 10.224982 9.554954 11.625143 10.431668 12.340886 11.802001 5.215842 2.703196 6.716552 3.764840 3.187299 2.550393 1.780566 1.774968 0.000000 2.912660 3.334766 6.616230 6.270070 3.174191 3.873294 3.477502 1.011592 2.878905 4.356294 4.298658 2.104300 2.809778 5.539259 5.004489 5.812324 2.061548 2.548216 3.174104 4.227762 4.412322 4.067064 5.806021 5.281078 6.701539 6.489921 3.779394 4.206440 2.958453 5.553957 5.854801 6.422657 5.462583 4.532763 5.903368 0.000000 5.050870 4.975030 8.832839 8.483064 3.240929 2.069356 5.690444 2.571019 5.055357 6.605446 6.556585 3.984885 4.780389 7.779858 7.084713 8.057048 2.171093 1.098112 2.155295 3.507576 2.639239 2.703214 3.953928 4.037131 4.955212 4.998866 5.813237 6.337953 4.434317 7.781365 7.988149 8.690529 7.433162 6.463717 8.011755 2.296591 0.000000 5.872832 7.089173 10.366878 9.983559 4.247004 2.601807 7.223448 4.117432 6.195960 7.695261 8.054967 5.470746 6.616981 8.616370 8.152591 9.580741 3.466699 2.132129 1.095406 2.166906 3.817754 4.605466 4.669726 5.915489 5.962260 6.502748 6.688787 8.025945 5.796554 8.597884 8.537004 9.640076 8.198368 7.674626 9.199258 3.916820 2.418068 0.000000 4.170032 6.015234 8.804624 8.421658 3.710934 3.318426 5.728363 2.958175 4.604387 6.030287 6.503363 4.156353 5.345677 6.879625 6.575703 8.012029 2.777424 2.144445 1.095671 2.170660 4.507832 4.956919 5.642380 6.347762 6.889094 7.200415 5.076701 6.592096 4.622396 6.864070 6.789471 7.916600 6.609084 6.222935 7.632450 2.714849 2.438251 1.757554 0.000000 6.029169 7.993279 10.752801 10.033877 4.374695 3.914706 7.507462 4.787178 6.178309 7.914534 8.450392 5.759727 7.208541 8.425504 8.646874 9.840617 4.081982 3.518816 2.165500 1.093845 5.282396 6.228499 5.969320 7.569846 7.355106 8.069759 6.261519 8.738482 5.813394 8.194558 8.208164 9.515326 8.563053 8.473450 9.703979 4.937851 4.309824 2.488654 2.505741 0.000000 5.246316 6.697470 9.669413 8.696135 2.807749 3.380101 6.220397 3.585808 4.922241 7.047251 7.343282 4.349503 5.872651 7.542831 8.011387 8.647580 2.794971 2.881194 2.186677 1.093879 4.623313 5.401795 5.450768 6.726503 6.761477 7.324977 4.938230 7.706421 4.204588 7.156949 7.518860 8.611545 8.112443 7.896567 8.999464 4.051870 3.866685 3.086466 2.533414 1.769039 0.000000 6.680403 7.656976 11.104564 10.209369 3.461448 2.642887 7.610274 4.573127 6.430669 8.514555 8.740080 5.605779 7.034231 9.157992 9.348332 10.111579 3.458150 2.845786 2.176747 1.093083 3.915559 5.045603 4.398076 6.283524 5.776474 6.602512 6.583132 8.953826 5.454802 8.836844 9.135155 10.221008 9.455288 9.080904 10.359826 4.924276 3.830018 2.528498 3.082305 1.770110 1.768539 0.000000 5.986835 4.089174 8.723717 8.201042 3.257031 2.757843 5.615585 3.046615 5.441171 7.156541 6.602605 4.012353 4.351153 8.400566 7.742826 7.909795 2.676418 2.609237 4.119731 5.125371 2.171708 1.083364 3.417514 2.147155 3.880432 3.403204 6.245548 6.259411 4.234055 8.304735 8.872156 9.173377 8.357962 7.085314 8.480385 3.137538 2.224884 4.484235 4.487322 6.113941 5.215492 5.180898 0.000000 8.999670 8.099822 12.610864 11.749255 4.589862 2.522822 9.129282 5.992641 8.451551 10.592557 10.322374 7.082336 8.043526 11.575939 11.320431 11.652054 4.733279 3.942620 4.653663 4.763747 2.145862 3.400138 1.085301 3.870164 2.164176 3.413989 8.888682 10.216921 6.849275 11.295982 11.827137 12.520739 11.702868 10.776774 12.213125 6.320044 4.405453 4.546290 5.699812 5.581088 5.257305 3.941097 4.305532 0.000000 8.156155 5.210874 10.011139 9.494606 5.183777 4.594566 7.271964 5.323709 7.439330 9.036329 8.189191 5.970210 5.897971 10.323551 9.553318 9.274765 4.962795 4.932412 6.438220 7.340003 3.394860 2.145772 3.871109 1.086119 3.397088 2.154291 8.236499 7.695206 6.026607 10.215996 10.929836 10.962891 10.299223 8.825128 10.126502 5.450804 4.548569 6.652466 6.905102 8.357097 7.442638 7.173405 2.452004 4.956179 0.000000 10.587569 8.725927 13.542478 12.694081 6.128303 4.485533 10.243665 7.432610 9.873586 11.959521 11.414501 8.363550 8.984992 13.055795 12.644631 12.627850 6.334880 5.776116 6.822625 7.123669 3.400746 3.883409 2.144125 3.396571 1.086117 2.159899 10.401541 11.164986 8.094483 12.783557 13.459347 13.900792 13.178683 12.008597 13.423204 7.753016 5.952331 6.726846 7.777100 8.008631 7.500677 6.368575 4.966544 2.487791 4.300309 0.000000 10.246582 7.544874 12.409748 11.714717 6.371986 5.256848 9.474847 7.181252 9.463934 11.307070 10.516581 7.924278 8.113314 12.524631 11.896022 11.602624 6.432347 6.155911 7.525486 8.159111 3.889139 3.414189 3.406914 2.156804 2.161946 1.085310 10.136904 10.104125 7.767853 12.326542 13.080534 13.230444 12.583177 11.186142 12.526853 7.422598 6.015022 7.565274 8.262259 9.151517 8.388683 7.665355 4.295646 4.314272 2.487892 2.494564 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.3994951 0.0863165 0.0766961</array>
                  </module>
               </module>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1582.55722661</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=11111111111111111111111111111111111111111111111</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   144 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">141 vectors produced by pass  0 Test12= 3.99D-14 1.00D-09 XBig12= 2.32D+02 5.35D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   141 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">141 vectors produced by pass  1 Test12= 3.99D-14 1.00D-09 XBig12= 4.26D+01 1.08D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">141 vectors produced by pass  2 Test12= 3.99D-14 1.00D-09 XBig12= 3.89D-01 5.95D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">141 vectors produced by pass  3 Test12= 3.99D-14 1.00D-09 XBig12= 1.52D-03 2.89D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">141 vectors produced by pass  4 Test12= 3.99D-14 1.00D-09 XBig12= 3.36D-06 1.52D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">106 vectors produced by pass  5 Test12= 3.99D-14 1.00D-09 XBig12= 4.46D-09 5.77D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">26 vectors produced by pass  6 Test12= 3.99D-14 1.00D-09 XBig12= 4.70D-12 1.85D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  7 Test12= 3.99D-14 1.00D-09 XBig12= 5.05D-15 7.18D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   840 with   144 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      297.00 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">PT17416.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2025-11-27T13:21:06.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="95">-19.05758 -14.37872 -14.36206 -10.30086 -10.29510 -10.25956 -10.25651 -10.25240 -10.24667 -10.24546 -10.23574 -10.21442 -10.19539 -10.19328 -10.19276 -10.19074 -10.18778 -10.18510 -10.17566 -10.17524 -10.17424 -7.93533 -5.90000 -5.89714 -5.89022 -1.07509 -1.05295 -1.04272 -0.99342 -0.97556 -0.93504 -0.90478 -0.85303 -0.82567 -0.80356 -0.77252 -0.74872 -0.73857 -0.72749 -0.70708 -0.68707 -0.67038 -0.62646 -0.62139 -0.60804 -0.60447 -0.58808 -0.56166 -0.54852 -0.53485 -0.51589 -0.49736 -0.49328 -0.48997 -0.47854 -0.47580 -0.47022 -0.45413 -0.44583 -0.44166 -0.43631 -0.43119 -0.42658 -0.42347 -0.41997 -0.41213 -0.40604 -0.39228 -0.39171 -0.38566 -0.38181 -0.37845 -0.37610 -0.36285 -0.36254 -0.35977 -0.35863 -0.35562 -0.35072 -0.34385 -0.34028 -0.33011 -0.32671 -0.32411 -0.31542 -0.29041 -0.26714 -0.25985 -0.25520 -0.25403 -0.23451 -0.22436 -0.21969 -0.20487 -0.20148</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="399">-0.00793 -0.00013 0.00690 0.00889 0.01336 0.05766 0.07864 0.08514 0.09335 0.10282 0.10917 0.12097 0.13200 0.13635 0.13892 0.14724 0.14845 0.15179 0.15766 0.16077 0.16384 0.16699 0.17007 0.17554 0.17780 0.18031 0.19082 0.19263 0.19602 0.20107 0.20422 0.20704 0.21475 0.22056 0.22616 0.23084 0.24050 0.25303 0.25910 0.26602 0.27188 0.28871 0.30046 0.30329 0.30743 0.32113 0.34221 0.34567 0.35297 0.35577 0.36843 0.38567 0.39559 0.40603 0.42084 0.42808 0.45665 0.46704 0.48376 0.49113 0.50353 0.50897 0.51418 0.52617 0.53122 0.53513 0.53709 0.54438 0.54667 0.55531 0.55669 0.56846 0.57051 0.57692 0.58707 0.59060 0.59304 0.59597 0.60188 0.60901 0.61314 0.61453 0.61589 0.62801 0.63699 0.64326 0.65363 0.66003 0.66849 0.66926 0.68083 0.68271 0.68902 0.69523 0.70480 0.71900 0.72493 0.73071 0.74310 0.75291 0.75646 0.76885 0.77717 0.78202 0.79754 0.79963 0.81012 0.82234 0.82567 0.83377 0.83712 0.83900 0.84618 0.84803 0.85936 0.86081 0.86305 0.86357 0.87520 0.87984 0.88691 0.88709 0.89371 0.89763 0.90277 0.90764 0.91211 0.91726 0.92213 0.93015 0.93886 0.93970 0.94347 0.94987 0.95304 0.96297 0.96765 0.97383 0.98064 0.99252 1.00317 1.01327 1.01466 1.02470 1.03179 1.04709 1.05708 1.06425 1.07429 1.08447 1.09768 1.10944 1.11315 1.12067 1.12738 1.13185 1.15220 1.15911 1.16517 1.17750 1.19252 1.19912 1.21678 1.23466 1.24174 1.26236 1.27443 1.28859 1.29885 1.31045 1.31607 1.34025 1.35113 1.37071 1.37831 1.38870 1.40055 1.40251 1.41812 1.42279 1.42634 1.44296 1.46125 1.47055 1.47496 1.48731 1.50090 1.51332 1.52119 1.56169 1.56724 1.58074 1.59432 1.61736 1.63626 1.64143 1.65335 1.66604 1.68848 1.71176 1.71918 1.73187 1.73929 1.75341 1.76259 1.76716 1.77675 1.78355 1.79305 1.80067 1.80658 1.82206 1.82768 1.83559 1.83700 1.85153 1.85628 1.86272 1.87531 1.87814 1.88012 1.88856 1.89528 1.89907 1.90858 1.91437 1.91947 1.92646 1.93124 1.93683 1.94902 1.95050 1.96174 1.96605 1.97534 1.98112 1.98896 1.99229 2.00325 2.00498 2.01016 2.02094 2.02424 2.03458 2.03833 2.04662 2.05538 2.06473 2.07151 2.07688 2.08672 2.09280 2.10914 2.11355 2.11771 2.11955 2.13412 2.14107 2.14530 2.15977 2.16436 2.18290 2.19618 2.20850 2.22867 2.24099 2.24908 2.26837 2.27701 2.28314 2.29065 2.30384 2.30853 2.32223 2.33378 2.33878 2.35136 2.35653 2.36704 2.37479 2.37901 2.39357 2.39697 2.41336 2.42545 2.44561 2.45032 2.46105 2.46675 2.48107 2.48534 2.49248 2.50123 2.51430 2.52410 2.54121 2.55029 2.55243 2.56180 2.57109 2.57603 2.58677 2.59319 2.60172 2.60426 2.62638 2.63858 2.64603 2.66125 2.67196 2.67602 2.67918 2.68660 2.69524 2.69911 2.71532 2.72281 2.73767 2.75128 2.75775 2.76345 2.76970 2.77369 2.78792 2.79653 2.82458 2.84553 2.84728 2.86516 2.86535 2.87684 2.88498 2.89831 2.90675 2.91480 2.91979 2.92449 2.94132 2.96568 2.96948 2.99952 3.01736 3.04888 3.05554 3.07195 3.09087 3.11157 3.14217 3.15034 3.19789 3.19878 3.21230 3.22042 3.24141 3.25326 3.25595 3.31439 3.32349 3.38639 3.39598 3.41013 3.42138 3.42747 3.43300 3.43707 3.45665 3.47897 3.48546 3.49485 3.51179 3.52915 3.55163 3.89751 3.91628 3.97309 4.06782 4.12021 4.14209 4.15476 4.16910 4.21203 4.24115 4.28215 4.34322 4.38766 4.40509 4.42073 4.45046 4.48682 4.49697 4.54229 4.57810 4.61651 4.67017 4.68916 4.73297 4.79079 4.85521 4.88952</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="47">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="47">S O O O O O N N C 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 H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="47">0.021196 -0.523835 -0.654209 -0.647291 -0.555808 -0.540793 -0.422660 -0.510457 -0.064689 -0.130794 0.018642 -0.041965 0.567414 -0.299274 -0.314734 0.530952 0.590125 0.086887 -0.193327 -0.329050 0.345780 -0.138603 -0.139151 -0.114875 -0.104026 -0.106616 0.156692 0.109450 0.168297 0.113388 0.111289 0.123665 0.110920 0.113561 0.131085 0.298532 0.125348 0.124249 0.119389 0.112575 0.115727 0.119771 0.106792 0.102511 0.105670 0.104022 0.098225</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">S O O O O O N N C 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="26">0.021196 -0.523835 -0.654209 -0.647291 -0.555808 -0.540793 -0.422660 -0.211925 0.092004 -0.130794 0.128092 0.126332 0.567414 0.049069 0.040832 0.530952 0.590125 0.212235 0.050311 0.019023 0.345780 -0.031811 -0.036640 -0.009205 -0.000004 -0.008391</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">350.858 15.842 280.408 -38.433 37.394 259.738</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">378.043 23.823 340.233 -41.482 32.021 309.683</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">0.0008 0.0013 0.0017 4.9770 6.4158 11.4597 13.1965 19.8958 33.3873</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="135">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="cc:irrep" size="135">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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