<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema" xmlns:cc="http://www.xml-cml.org/dictionary/compchem/" xmlns:cml="http://www.xml-cml.org/schema" xmlns:cmlx="http://www.xml-cml.org/schema/cmlx" xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/" xmlns:convention="http://www.xml-cml.org/convention/" xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/" xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/" xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/" xmlns:si="http://www.xml-cml.org/unit/si/" xmlns:xi="http://www.w3.org/2001/XInclude" xmlns:xsd="http://www.w3.org/2001/XMLSchema" convention="convention:compchem" id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-DIZZY</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">GMALLOCI</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">cefmenoxime opt 6-31G**</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">25-Dec-2016</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevA.03</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:nactiveatoms">
                  <scalar dataType="xsd:integer">49</scalar>
               </parameter>
               <parameter dictRef="cc:natoms">
                  <scalar dataType="xsd:integer">49</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="0.0416" y3="1.1398" z3="-2.2052"/>
                  <atom elementType="S" id="a2" x3="-3.9906" y3="-0.8113" z3="-0.4686"/>
                  <atom elementType="S" id="a3" x3="3.0903" y3="-3.5874" z3="1.3712"/>
                  <atom elementType="O" id="a4" x3="0.9932" y3="2.0506" z3="2.2533"/>
                  <atom elementType="O" id="a5" x3="-2.1155" y3="2.6804" z3="2.3663"/>
                  <atom elementType="O" id="a6" x3="-2.5458" y3="0.4388" z3="2.2233"/>
                  <atom elementType="O" id="a7" x3="4.0223" y3="1.5348" z3="1.3465"/>
                  <atom elementType="O" id="a8" x3="5.6180" y3="1.3341" z3="-1.3116"/>
                  <atom elementType="N" id="a9" x3="-0.3003" y3="2.0029" z3="0.2822"/>
                  <atom elementType="N" id="a10" x3="2.5790" y3="1.2678" z3="-0.4853"/>
                  <atom elementType="N" id="a11" x3="5.4496" y3="-0.0209" z3="-0.9941"/>
                  <atom elementType="N" id="a12" x3="-6.4195" y3="-2.1289" z3="-0.3311"/>
                  <atom elementType="N" id="a13" x3="4.9012" y3="-2.6344" z3="-0.2082"/>
                  <atom elementType="N" id="a14" x3="-6.6350" y3="0.0150" z3="-0.5763"/>
                  <atom elementType="N" id="a15" x3="-7.7413" y3="-1.9087" z3="-0.3620"/>
                  <atom elementType="N" id="a16" x3="-7.8669" y3="-0.5957" z3="-0.5116"/>
                  <atom elementType="N" id="a17" x3="4.9381" y3="-4.9828" z3="0.0636"/>
                  <atom elementType="C" id="a18" x3="0.3153" y3="2.4239" z3="-0.9631"/>
                  <atom elementType="C" id="a19" x3="1.6597" y3="2.3702" z3="-0.2050"/>
                  <atom elementType="C" id="a20" x3="0.7906" y3="2.1471" z3="1.0655"/>
                  <atom elementType="C" id="a21" x3="-1.5986" y3="1.6203" z3="0.3909"/>
                  <atom elementType="C" id="a22" x3="-2.3417" y3="1.3216" z3="-0.7013"/>
                  <atom elementType="C" id="a23" x3="-1.7753" y3="1.2876" z3="-2.1191"/>
                  <atom elementType="C" id="a24" x3="-3.8094" y3="0.9687" z3="-0.6692"/>
                  <atom elementType="C" id="a25" x3="-2.1417" y3="1.4820" z3="1.7504"/>
                  <atom elementType="C" id="a26" x3="3.6615" y3="0.9726" z3="0.3251"/>
                  <atom elementType="C" id="a27" x3="4.4634" y3="-0.2037" z3="-0.1687"/>
                  <atom elementType="C" id="a28" x3="-5.7539" y3="-0.9520" z3="-0.4621"/>
                  <atom elementType="C" id="a29" x3="4.1520" y3="-1.5718" z3="0.2579"/>
                  <atom elementType="C" id="a30" x3="3.1270" y3="-1.8907" z3="1.1236"/>
                  <atom elementType="C" id="a31" x3="-5.9077" y3="-3.4671" z3="-0.1774"/>
                  <atom elementType="C" id="a32" x3="4.4315" y3="-3.7462" z3="0.3126"/>
                  <atom elementType="C" id="a33" x3="6.7092" y3="1.4433" z3="-2.2124"/>
                  <atom elementType="H" id="a34" x3="2.45839" y3="0.67127" z3="-1.29134"/>
                  <atom elementType="H" id="a35" x3="4.31691" y3="-5.77379" z3="-0.0289"/>
                  <atom elementType="H" id="a36" x3="5.9357" y3="-5.11061" z3="-0.0289"/>
                  <atom elementType="H" id="a37" x3="0.06347" y3="3.39715" z3="-1.38437"/>
                  <atom elementType="H" id="a38" x3="2.43086" y3="3.12801" z3="-0.3433"/>
                  <atom elementType="H" id="a39" x3="-2.07073" y3="2.26228" z3="-2.50746"/>
                  <atom elementType="H" id="a40" x3="-2.22457" y3="0.38069" z3="-2.52379"/>
                  <atom elementType="H" id="a41" x3="-4.1679" y3="1.26573" z3="-1.65477"/>
                  <atom elementType="H" id="a42" x3="-4.17795" y3="1.47817" z3="0.22115"/>
                  <atom elementType="H" id="a43" x3="2.5301" y3="-1.05856" z3="1.49691"/>
                  <atom elementType="H" id="a44" x3="-5.81781" y3="-3.70214" z3="0.88315"/>
                  <atom elementType="H" id="a45" x3="-6.59033" y3="-4.17364" z3="-0.64954"/>
                  <atom elementType="H" id="a46" x3="-4.92781" y3="-3.5378" z3="-0.64954"/>
                  <atom elementType="H" id="a47" x3="7.63761" y3="1.53621" z3="-1.64891"/>
                  <atom elementType="H" id="a48" x3="6.75266" y3="0.55322" z3="-2.84007"/>
                  <atom elementType="H" id="a49" x3="6.57542" y3="2.32434" z3="-2.84007"/>
               </atomArray>
               <bondArray/>
               <formula concise="C16H16N9O5S3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">494.4234999999998</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=1/16C.9N.5O.3S.16H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;9;10;11;12;13;14;15;16;17;4;5;6;7;8;1;2;3;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nS0S0S0O0O0O0O0O0N0N0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0416,1.1398,-2.2052;-3.9906,-.8113,-.4686;3.0903,-3.5874,1.3712;.9932,2.0506,2.2533;-2.1155,2.6804,2.3663;-2.5458,.4388,2.2233;4.0223,1.5348,1.3465;5.618,1.3341,-1.3116;-.3003,2.0029,.2822;2.579,1.2678,-.4853;5.4496,-.0209,-.9941;-6.4195,-2.1289,-.3311;4.9012,-2.6344,-.2082;-6.635,.015,-.5763;-7.7413,-1.9087,-.362;-7.8669,-.5957,-.5116;4.9381,-4.9828,.0636;.3153,2.4239,-.9631;1.6597,2.3702,-.205;.7906,2.1471,1.0655;-1.5986,1.6203,.3909;-2.3417,1.3216,-.7013;-1.7753,1.2876,-2.1191;-3.8094,.9687,-.6692;-2.1417,1.482,1.7504;3.6615,.9726,.3251;4.4634,-.2037,-.1687;-5.7539,-.952,-.4621;4.152,-1.5718,.2579;3.127,-1.8907,1.1236;-5.9077,-3.4671,-.1774;4.4315,-3.7462,.3126;6.7092,1.4433,-2.2124;2.4584,.6713,-1.2913;4.3169,-5.7738,-.0289;5.9357,-5.1106,-.0289;.0635,3.3971,-1.3844;2.4309,3.128,-.3433;-2.0707,2.2623,-2.5075;-2.2246,.3807,-2.5238;-4.1679,1.2657,-1.6548;-4.178,1.4782,.2212;2.5301,-1.0586,1.4969;-5.8178,-3.7021,.8831;-6.5903,-4.1736,-.6495;-4.9278,-3.5378,-.6495;7.6376,1.5362,-1.6489;6.7527,.5532,-2.8401;6.5754,2.3243,-2.8401;</scalar>
</formula>
</molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="1">Output=mol.log</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=16</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=8Gb</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Chk=mol</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight)</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=10,18=20,19=15,26=6,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,6=8,8=3,13=1,38=5,53=1/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=10,18=20,19=15,26=6/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,6=8,8=3,13=1,38=5,53=1/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=10,18=20,19=15,26=6/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">cefmenoxime 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="52">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 R50 R51 R52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 1 2 2 3 3 4 5 6 7 8 8 9 9 9 10 10 10 11 12 12 12 13 13 14 14 15 17 17 17 18 18 19 19 21 21 22 22 23 23 24 24 26 27 29 30 31 31 31 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">18 23 24 28 30 32 20 25 25 26 11 33 18 20 21 19 26 34 27 15 28 31 29 32 16 28 16 32 35 36 19 37 20 38 22 25 23 24 39 40 41 42 27 29 30 43 44 45 46 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.8074 1.8249 1.8004 1.7689 1.7151 1.716 1.2088 1.3477 1.2146 1.2205 1.4019 1.4192 1.4515 1.3507 1.3579 1.4625 1.3841 1.01 1.299 1.3404 1.3584 1.441 1.3812 1.3145 1.3765 1.3132 1.3275 1.3593 1.01 1.01 1.5443 1.09 1.5554 1.09 1.3544 1.4705 1.5271 1.5099 1.09 1.09 1.09 1.09 1.5068 1.4665 1.379 1.09 1.09 1.09 1.09 1.09 1.09 1.09</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="87">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">18 24 30 11 18 18 20 19 19 26 8 15 15 28 29 16 12 14 32 32 35 1 1 1 9 9 19 10 10 10 18 18 20 4 4 9 9 9 22 21 21 23 1 1 1 22 22 39 2 2 2 22 22 41 5 5 6 7 7 10 11 11 26 2 2 12 13 13 27 3 3 29 12 12 12 44 44 45 3 3 13 8 8 8 47 47 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 2 3 8 9 9 9 10 10 10 11 12 12 12 13 14 15 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">23 28 32 33 20 21 21 26 34 34 27 28 31 31 32 28 16 15 35 36 36 9 19 37 19 37 37 18 20 38 20 38 38 9 19 19 22 25 25 23 24 24 22 39 40 39 40 40 22 41 42 41 42 42 6 21 21 10 27 27 26 29 29 12 14 14 27 30 30 29 43 43 44 45 46 45 46 46 13 17 17 47 48 49 48 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">93.4859 100.3332 89.1843 108.0891 97.1248 123.7727 139.1025 122.6943 121.5394 115.7663 111.7862 109.7941 120.3504 129.8555 108.8551 105.6459 104.9751 111.0667 120.0003 119.9999 119.9998 108.6208 116.39 109.4984 86.4435 119.5089 114.9541 118.641 113.5566 93.1543 85.385 121.967 126.7755 134.1611 136.0901 89.5934 121.4791 116.9778 121.4784 123.3743 124.5932 112.0285 114.5108 108.9931 108.9933 102.143 102.1427 120.0001 109.3465 109.6978 109.698 103.6976 103.6974 119.9998 126.3205 109.3724 124.3071 128.5342 118.4593 113.0065 120.16 118.512 121.3273 123.8966 127.5852 108.5182 120.2893 115.9197 123.7911 109.591 133.955 116.454 109.4712 109.4715 109.4714 109.4709 109.4711 109.4713 116.4498 119.2397 124.3104 109.4712 109.471 109.4711 109.4713 109.4711 109.4716</array>
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                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="116">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="116">23 23 23 18 18 18 28 28 28 24 24 32 32 30 30 33 11 11 11 20 20 20 21 21 21 18 18 21 21 18 18 20 20 26 26 26 34 34 34 19 19 34 34 8 8 28 31 15 15 31 31 15 15 15 28 28 28 32 32 29 29 28 16 16 12 35 35 36 36 1 1 1 9 9 9 37 37 37 10 10 18 18 38 38 9 9 25 25 9 9 22 22 21 21 21 24 24 24 21 21 21 23 23 23 7 7 10 10 11 11 26 26 13 13 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="116">1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 15 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 26 26 26 26 27 27 27 27 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="116">18 18 18 23 23 23 24 24 24 28 28 30 30 32 32 11 33 33 33 18 18 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 26 26 26 26 27 27 15 15 28 28 28 28 31 31 31 31 31 31 29 29 32 32 16 28 28 16 32 32 32 32 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 25 25 25 25 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 27 29 29 29 29 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="116">9 19 37 22 39 40 22 41 42 12 14 29 43 13 17 27 47 48 49 1 19 37 1 19 37 4 19 4 19 22 25 22 25 18 20 38 18 20 38 7 27 7 27 26 29 16 16 2 14 2 14 44 45 46 44 45 46 27 30 3 17 15 2 12 14 3 13 3 13 10 20 38 10 20 38 10 20 38 4 9 4 9 4 9 23 24 23 24 5 6 5 6 1 39 40 1 39 40 2 41 42 2 41 42 11 29 11 29 13 30 13 30 3 43 3 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="116">60.9963 156.3965 -71.1246 -46.6953 66.9724 -160.3629 179.9996 -66.9048 66.904 -179.935 -0.001 0.003 -179.9971 -0.0009 -179.986 179.9978 -87.7058 32.2941 152.2944 126.3303 9.6511 -107.127 -53.5992 -170.2784 72.9434 174.5832 -9.5635 -5.5062 170.3471 14.7757 -168.1079 -165.1176 11.9989 -166.039 -68.101 64.5963 13.9609 111.8989 -115.4039 0.0031 -179.8845 -179.9968 0.1156 0.0217 179.6981 -0.0171 -179.9778 179.9332 -0.0117 -0.111 179.9441 -87.9398 32.0599 152.0603 92.1083 -147.8919 -27.8916 -179.9931 0.0041 -0.0016 179.9828 -0.0468 -179.908 0.0343 0.0391 37.9401 -142.0438 -142.0593 37.9567 -2.9986 -117.3776 111.5041 106.0456 -8.3333 -139.4517 -132.9299 112.6911 -18.4273 65.3522 -110.3581 -175.3465 8.9432 -48.2766 136.0131 4.5681 -176.2137 -172.4185 6.7996 62.896 -117.1228 -119.9876 59.9937 18.9716 -98.6726 136.6158 -160.3341 82.0217 -42.6899 -89.6555 153.3912 27.2979 89.6401 -27.3131 -153.4064 -90.2339 90.099 89.6661 -90.001 0.325 -179.6719 179.9975 0.0005 -0.0047 179.9954 179.9923 -0.0076</array>
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                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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 46 out of a maximum of 265</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="141">0.00038 0.00278 0.00330 0.00394 0.00440 0.00559 0.00755 0.00799 0.00926 0.01029 0.01136 0.01306 0.01333 0.01388 0.01420 0.01514 0.01641 0.01814 0.01870 0.01922 0.02008 0.02077 0.02174 0.02207 0.02282 0.02339 0.02533 0.03420 0.03471 0.03749 0.04120 0.04373 0.04876 0.05279 0.05453 0.05467 0.05907 0.06355 0.06621 0.07083 0.07317 0.07626 0.07711 0.07891 0.07973 0.08787 0.10189 0.10733 0.10888 0.10954 0.12054 0.12278 0.12998 0.14173 0.14965 0.15810 0.15987 0.15989 0.16009 0.16022 0.16076 0.16245 0.16359 0.17108 0.18505 0.20793 0.21483 0.22096 0.22780 0.23179 0.23538 0.23823 0.24094 0.24523 0.24686 0.24969 0.24988 0.25029 0.25049 0.25113 0.25154 0.25280 0.25476 0.25582 0.25854 0.25975 0.26099 0.26453 0.26806 0.27719 0.28576 0.29212 0.30529 0.31719 0.31883 0.32513 0.32801 0.33070 0.34329 0.34571 0.34776 0.34797 0.34811 0.34813 0.34819 0.34828 0.34848 0.34889 0.34922 0.34935 0.35049 0.35182 0.36141 0.37036 0.37818 0.39585 0.41696 0.42710 0.44591 0.45622 0.45909 0.45994 0.45997 0.46367 0.47173 0.47894 0.48084 0.48982 0.49822 0.51663 0.53463 0.53741 0.57874 0.59587 0.60587 0.61900 0.68719 0.70869 0.94345 0.94936 1.00267</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-6.00980375e-13</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="255">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 R50 R51 R52 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116</array>
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                        <array dataType="xsd:double" dictRef="cc:angle" size="87">93.8354 100.7899 88.3235 109.3372 94.982 126.5463 133.9597 121.9146 118.5235 118.4208 111.4368 108.1902 121.7023 130.1068 110.751 105.8872 106.5101 111.3461 117.9828 114.6078 114.2829 110.8517 117.2651 109.6732 88.1016 113.2886 116.0605 120.0983 115.8732 107.9098 84.9384 112.9267 113.8672 134.198 134.3757 91.2678 118.9022 116.0506 124.966 125.2532 120.9988 113.7393 116.5755 108.3016 105.2682 110.2676 109.3938 106.4842 112.7312 106.3492 102.8754 111.8685 112.0662 110.4658 128.486 115.3782 116.1202 124.1246 121.4108 114.437 122.498 119.5693 117.8252 122.7984 129.129 108.0654 120.0562 116.0945 123.8482 110.087 120.3939 129.4868 109.7651 107.5089 110.302 109.792 109.7033 109.7397 114.7435 120.7175 124.4318 110.9937 110.993 105.3602 109.6894 109.8537 109.8714</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="115">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="115">23 23 23 18 18 18 28 28 28 24 24 32 32 30 30 33 11 11 11 20 20 20 21 21 21 18 18 21 21 18 18 20 20 26 26 26 34 34 34 19 19 34 34 8 8 28 31 15 15 31 31 15 15 15 28 28 28 32 32 29 29 28 16 16 12 35 35 36 36 1 1 1 9 9 9 37 37 37 10 10 18 18 38 38 9 9 25 25 9 9 22 22 21 21 21 24 24 24 21 21 21 23 23 23 7 7 10 10 11 11 26 26 13 13 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="115">1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 15 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 26 26 26 26 27 27 27 27 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="115">18 18 18 23 23 23 24 24 24 28 28 30 30 32 32 11 33 33 33 18 18 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 26 26 26 26 27 27 15 15 28 28 28 28 31 31 31 31 31 31 29 29 32 32 16 28 28 16 32 32 32 32 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 25 25 25 25 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 27 29 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="115">9 19 37 22 39 40 22 41 42 12 14 29 43 13 17 27 47 48 49 1 19 37 1 19 37 4 19 4 19 22 25 22 25 18 20 38 18 20 38 7 27 7 27 26 29 16 16 2 14 2 14 44 45 46 44 45 46 27 30 3 17 15 2 12 14 3 13 3 13 10 20 38 10 20 38 10 20 38 4 9 4 9 4 9 23 24 23 24 5 6 5 6 1 39 40 1 39 40 2 41 42 2 41 42 11 29 11 29 13 30 13 30 3 43 3</array>
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                     </list>
                  </module>
               </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>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-3.9906" y3="-0.8113" z3="-0.4686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a3" x3="3.0903" y3="-3.5874" z3="1.3712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.9932" y3="2.0506" z3="2.2533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-2.1155" y3="2.6804" z3="2.3663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-2.5458" y3="0.4388" z3="2.2233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="4.0223" y3="1.5348" z3="1.3465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a8" x3="5.6180" y3="1.3341" z3="-1.3116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.3003" y3="2.0029" z3="0.2822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="2.5790" y3="1.2678" z3="-0.4853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="5.4496" y3="-0.0209" z3="-0.9941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-6.4195" y3="-2.1289" z3="-0.3311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a13" x3="4.9012" y3="-2.6344" z3="-0.2082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a14" x3="-6.6350" y3="0.0150" z3="-0.5763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a15" x3="-7.7413" y3="-1.9087" z3="-0.3620">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a16" x3="-7.8669" y3="-0.5957" z3="-0.5116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a17" x3="4.9381" y3="-4.9828" z3="0.0636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.3153" y3="2.4239" z3="-0.9631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="1.6597" y3="2.3702" z3="-0.2050">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="0.7906" y3="2.1471" z3="1.0655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="-1.5986" y3="1.6203" z3="0.3909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-2.3417" y3="1.3216" z3="-0.7013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-1.7753" y3="1.2876" z3="-2.1191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-3.8094" y3="0.9687" z3="-0.6692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-2.1417" y3="1.4820" z3="1.7504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="3.6615" y3="0.9726" z3="0.3251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a27" x3="4.4634" y3="-0.2037" z3="-0.1687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a28" x3="-5.7539" y3="-0.9520" z3="-0.4621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a29" x3="4.1520" y3="-1.5718" z3="0.2579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a30" x3="3.1270" y3="-1.8907" z3="1.1236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a31" x3="-5.9077" y3="-3.4671" z3="-0.1774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a32" x3="4.4315" y3="-3.7462" z3="0.3126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a33" x3="6.7092" y3="1.4433" z3="-2.2124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="2.45839" y3="0.67127" z3="-1.29134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="4.31691" y3="-5.77379" z3="-0.0289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="5.9357" y3="-5.11061" z3="-0.0289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="0.06347" y3="3.39715" z3="-1.38437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="2.43086" y3="3.12801" z3="-0.3433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="-2.07073" y3="2.26228" z3="-2.50746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="-2.22457" y3="0.38069" z3="-2.52379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="-4.1679" y3="1.26573" z3="-1.65477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-4.17795" y3="1.47817" z3="0.22115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="2.5301" y3="-1.05856" z3="1.49691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="-5.81781" y3="-3.70214" z3="0.88315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a45" x3="-6.59033" y3="-4.17364" z3="-0.64954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a46" x3="-4.92781" y3="-3.5378" z3="-0.64954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a47" x3="7.63761" y3="1.53621" z3="-1.64891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a48" x3="6.75266" y3="0.55322" z3="-2.84007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a49" x3="6.57542" y3="2.32434" z3="-2.84007">
                              <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">0.1597285 0.0505176 0.0451148</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.059807" y3="1.310671" z3="-2.176056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-4.001552" y3="-0.852324" z3="-0.495634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a3" x3="3.516636" y3="-3.225502" z3="2.085654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="1.129754" y3="1.732776" z3="2.396873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-2.206267" y3="2.638262" z3="2.647001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-2.732697" y3="0.463409" z3="2.397014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="4.233948" y3="1.686217" z3="1.060814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a8" x3="5.39873" y3="1.072448" z3="-1.909012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.263675" y3="1.949072" z3="0.475763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="2.59591" y3="1.220028" z3="-0.446697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="5.361569" y3="-0.197872" z3="-1.333525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-6.420591" y3="-2.1152" z3="-0.785136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a13" x3="4.969282" y3="-2.656817" z3="-0.010268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a14" x3="-6.631277" y3="0.030552" z3="-0.506378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a15" x3="-7.745321" y3="-1.821297" z3="-0.796976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a16" x3="-7.851941" y3="-0.55009" z3="-0.634706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a17" x3="5.162974" y3="-4.905168" z3="0.675771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.375672" y3="2.394284" z3="-0.758142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="1.747859" y3="2.325146" z3="-0.030859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="0.900245" y3="1.963811" z3="1.231828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="-1.600789" y3="1.574998" z3="0.651403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-2.353051" y3="1.362736" z3="-0.45294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-1.880949" y3="1.491229" z3="-1.886845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-3.802637" y3="1.003406" z3="-0.320431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-2.103225" y3="1.518257" z3="2.124027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a27" x3="4.527973" y3="-0.24371" z3="-0.351783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a28" x3="-5.743747" y3="-0.958054" z3="-0.600307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a29" x3="4.327596" y3="-1.493943" z3="0.383544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a30" x3="3.481281" y3="-1.606924" z3="1.455926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a31" x3="-5.937423" y3="-3.483762" z3="-0.933006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a32" x3="4.653235" y3="-3.652192" z3="0.770994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a33" x3="6.398389" y3="1.115731" z3="-2.933507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a34" x3="2.303284" y3="0.648942" z3="-1.22842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a35" x3="4.67435" y3="-5.710457" z3="1.028461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a36" x3="6.033613" y3="-5.045619" z3="0.189187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a37" x3="0.079401" y3="3.418539" z3="-0.999612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a38" x3="2.285105" y3="3.273027" z3="0.006022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a39" x3="-2.20225" y3="2.435319" z3="-2.340256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a40" x3="-2.323223" y3="0.705852" z3="-2.50833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a41" x3="-4.409777" y3="1.445056" z3="-1.114026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a42" x3="-4.244801" y3="1.290814" z3="0.631581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a43" x3="2.845694" y3="-0.867849" z3="1.918423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a44" x3="-5.874537" y3="-3.973234" z3="0.041431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a45" x3="-6.634943" y3="-4.01958" z3="-1.575282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a46" x3="-4.952352" y3="-3.46387" z3="-1.400002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a47" x3="7.388629" y3="1.310654" z3="-2.505652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a48" x3="6.415524" y3="0.175893" z3="-3.490627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a49" x3="6.111847" y3="1.938245" z3="-3.591798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H16N9O5S3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">494.4234999999998</scalar>
                        </property>
                     <formula convention="iupac:inchi" inline="InChI=1/16C.9N.5O.3S.16H">
<scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;9;10;11;12;13;14;15;16;17;4;5;6;7;8;1;2;3;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nS0S0S0O0O0O0O0O0N0N0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0598,1.3107,-2.1761;-4.0016,-.8523,-.4956;3.5166,-3.2255,2.0857;1.1298,1.7328,2.3969;-2.2063,2.6383,2.647;-2.7327,.4634,2.397;4.2339,1.6862,1.0608;5.3987,1.0724,-1.909;-.2637,1.9491,.4758;2.5959,1.22,-.4467;5.3616,-.1979,-1.3335;-6.4206,-2.1152,-.7851;4.9693,-2.6568,-.0103;-6.6313,.0306,-.5064;-7.7453,-1.8213,-.797;-7.8519,-.5501,-.6347;5.163,-4.9052,.6758;.3757,2.3943,-.7581;1.7479,2.3251,-.0309;.9002,1.9638,1.2318;-1.6008,1.575,.6514;-2.3531,1.3627,-.4529;-1.8809,1.4912,-1.8868;-3.8026,1.0034,-.3204;-2.1032,1.5183,2.124;3.7827,.9885,.1548;4.528,-.2437,-.3518;-5.7437,-.9581,-.6003;4.3276,-1.4939,.3835;3.4813,-1.6069,1.4559;-5.9374,-3.4838,-.933;4.6532,-3.6522,.771;6.3984,1.1157,-2.9335;2.3033,.6489,-1.2284;4.6743,-5.7105,1.0285;6.0336,-5.0456,.1892;.0794,3.4185,-.9996;2.2851,3.273,.006;-2.2022,2.4353,-2.3403;-2.3232,.7059,-2.5083;-4.4098,1.4451,-1.114;-4.2448,1.2908,.6316;2.8457,-.8678,1.9184;-5.8745,-3.9732,.0414;-6.6349,-4.0196,-1.5753;-4.9524,-3.4639,-1.4;7.3886,1.3107,-2.5057;6.4155,.1759,-3.4906;6.1118,1.9382,-3.5918;</scalar>
</formula>
</molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 4.799971 0.000000 7.178438 8.295672 0.000000 4.743933 6.432701 5.511677 0.000000 5.443497 5.028260 8.212823 3.465762 0.000000 5.364248 3.421778 7.263551 4.065688 2.251579 0.000000 5.390240 8.757293 5.068512 3.379829 6.700653 7.198251 0.000000 5.470255 9.698850 6.162143 6.099249 9.002500 9.221328 3.248584 0.000000 2.735189 4.771075 6.607474 2.383084 2.993814 3.463302 4.543126 6.206324 0.000000 3.170446 6.915457 5.198391 3.240125 5.885852 6.087135 2.274442 3.164798 3.091871 0.000000 5.690069 9.423291 4.925556 5.962510 9.008906 8.937077 3.248720 1.395091 6.286992 3.231993 0.000000 7.357365 2.744160 10.403013 9.052061 7.220491 5.511430 11.462002 12.293109 7.484369 9.619541 11.949735 0.000000 6.761903 9.163386 2.612752 6.309107 9.305238 8.651664 4.533197 4.206788 6.988153 4.566540 2.819806 11.429041 0.000000 6.900054 2.773993 10.968165 8.459316 6.026994 4.880161 11.101821 12.156233 6.722475 9.303730 12.023507 2.174016 11.918097 0.000000 8.412979 3.878855 11.709527 10.079636 7.901250 6.367720 12.619704 13.504683 8.474112 10.784869 13.217941 1.356993 12.766289 2.180570 0.000000 8.158159 3.864735 11.991777 9.750528 7.266968 6.035327 12.407440 13.410323 8.066023 10.598408 13.236664 2.126255 13.008150 1.357805 1.285949 0.000000 8.605057 10.088919 2.742167 7.955587 10.728225 9.701851 6.667661 6.516791 8.744663 6.735561 5.122045 12.004047 2.358654 12.839905 13.353027 13.786663 0.000000 1.836937 5.456140 7.038098 3.310642 4.280296 4.831692 4.323916 5.320043 1.459281 2.530876 5.648850 8.156308 6.868347 7.399186 9.150036 8.739462 8.846263 0.000000 2.983066 6.585443 6.198216 2.574264 4.785822 5.425496 2.789376 4.292501 2.108167 1.453752 4.595809 9.327871 5.932785 8.700644 10.387511 10.039312 8.027438 1.554548 0.000000 3.600273 5.911207 5.873967 1.209703 3.479658 4.099650 3.349608 5.558396 1.388007 2.499187 5.581874 8.619810 6.280928 7.967602 9.653440 9.295398 8.103266 2.102490 1.563134 0.000000 3.230947 3.601562 7.161698 3.244599 2.340843 2.358814 5.850141 7.470043 1.399519 4.352483 7.453687 6.237924 7.842952 5.388096 7.168535 6.726587 9.367051 2.562117 3.498807 2.596776 0.000000 2.868938 2.761498 7.870808 4.515340 3.355316 3.012500 6.766436 7.892688 2.360460 4.951022 7.919994 5.362021 8.364767 4.481159 6.271602 5.824923 9.851459 2.933116 4.233421 3.712637 1.352970 0.000000 1.852782 3.453211 8.195256 5.241461 4.687992 4.487018 6.791073 7.291748 2.899502 4.710609 7.457432 5.901563 8.225174 5.157992 6.822866 6.433318 9.853819 2.679891 4.160330 4.205294 2.555036 1.515082 0.000000 4.188858 1.874565 8.788894 5.678398 3.745238 2.969996 8.182956 9.337746 3.748661 6.403457 9.297962 4.098211 9.509994 2.997036 4.873479 4.348446 10.783591 4.425426 5.713042 5.044699 2.473724 1.499325 2.526758 0.000000 4.765434 4.010726 7.354424 3.251556 1.240376 1.258356 6.427938 8.528978 2.507253 5.364646 8.403744 6.348613 8.485682 5.443854 7.177613 6.703462 9.805890 3.901186 4.486140 3.164707 1.557011 2.593716 4.017117 3.021332 0.000000 4.505710 8.025319 4.642926 3.552251 6.693256 6.910346 1.229316 2.622643 4.171144 1.350489 2.473004 10.706209 3.837164 10.478785 11.903584 11.762422 6.075541 3.797007 2.441609 3.227905 5.438015 6.177083 6.041329 7.600183 6.229116 0.000000 5.176079 8.552422 3.981832 4.796822 7.915079 7.795719 2.409668 2.217081 5.334137 2.425780 1.288720 11.115814 2.476786 11.163690 12.382275 12.386937 4.815421 4.936167 3.798822 4.532260 6.471152 7.066782 6.814742 8.423500 7.294310 1.526619 0.000000 6.319595 1.748536 9.905069 7.966722 5.999355 4.480057 10.454946 11.401335 6.296070 8.620761 11.155427 1.353243 10.862916 1.331868 2.188645 2.147580 11.668961 6.979282 8.199258 7.485763 5.014701 4.111520 4.751355 2.773727 5.177597 9.752527 10.299529 0.000000 5.802303 8.399961 2.559908 4.969045 8.055416 7.598225 3.252827 3.604095 5.739567 3.324707 2.386886 10.829372 1.385324 11.100132 12.134913 12.258418 3.524160 5.660341 4.627333 4.941901 6.681011 7.313780 7.253410 8.534226 7.311504 2.551840 1.464220 10.133464 0.000000 5.851749 7.769865 1.737124 4.191499 7.196421 6.617057 3.401088 4.709401 5.256475 3.520727 3.647184 10.165026 2.337979 10.430522 11.452428 11.572794 3.783536 5.527800 4.547137 4.411589 6.049738 6.819244 7.037484 7.938811 6.434269 2.918898 2.494340 9.473662 1.370773 0.000000 7.686230 3.295961 9.927650 9.393900 8.013561 6.077785 11.582780 12.256427 7.980710 9.756019 11.773900 1.458863 10.976862 3.607471 2.459836 3.515792 11.306077 8.627698 9.675786 9.006457 6.848927 6.047043 6.489632 5.006719 7.004764 10.754752 10.970883 2.554878 10.538657 9.896540 0.000000 7.451703 9.184169 1.789484 6.637491 9.494314 8.610116 5.362686 5.482738 7.459043 5.427143 4.106466 11.287759 1.304234 11.938781 12.630713 12.960650 1.356042 7.562782 6.694232 6.770287 8.151726 8.702618 8.730089 9.714297 8.614754 4.761697 3.590831 10.827562 2.216798 2.454736 10.728188 0.000000 6.505384 10.861641 7.234831 7.520120 10.368234 10.593239 4.578740 1.432055 7.529985 4.544662 2.315274 13.393306 4.981947 13.298149 14.602583 14.530360 7.127718 6.529933 5.613865 6.949737 8.777776 9.099557 8.353678 10.530988 9.900410 4.049219 3.465809 12.536981 4.701214 5.932074 13.316516 6.285060 0.000000 2.630608 6.522402 5.240861 3.961643 6.269954 6.208002 3.169226 3.197554 3.344227 1.011366 3.175099 9.162039 4.418086 8.984994 10.356770 10.242986 6.530843 2.642549 2.133614 3.122533 4.430925 4.774131 4.318654 6.183231 5.604634 2.053604 2.552364 8.229925 3.359795 3.698963 9.223652 5.293362 4.460393 0.000000 9.054138 10.059603 2.938190 8.356940 10.939090 9.739297 7.409844 7.427064 9.130058 7.384283 6.036543 11.803081 3.238930 12.772318 13.141766 13.649303 1.005801 9.346519 8.617275 8.554509 9.622755 10.080128 10.165394 10.897466 9.969458 6.814296 5.640198 11.566113 4.279620 4.294779 11.018858 2.074414 8.078759 7.152442 0.000000 9.117377 10.897580 3.639311 8.652650 11.531631 10.586410 7.022545 6.498943 9.416139 7.174991 5.125520 12.831362 2.622777 13.662018 14.185478 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5.363049 7.157243 6.613666 10.827081 3.024971 4.576988 4.754743 3.170478 2.176036 1.095501 2.948102 4.558578 6.643634 7.511799 5.204287 8.093026 7.940608 7.139145 9.681701 8.721482 4.972641 11.179872 11.410169 2.823115 5.132556 0.000000 2.366277 3.048876 8.406199 6.085938 5.506844 4.928372 7.529701 7.753846 3.833034 5.358412 7.826425 5.264613 8.410023 4.798247 6.222086 5.971146 9.882570 3.632905 5.033259 5.095292 3.355777 2.158012 1.094837 2.657839 4.708199 6.667398 7.245085 4.255481 7.578617 7.399766 5.752995 8.855364 8.741584 4.800623 10.131335 10.497272 3.925240 5.843719 1.741821 0.000000 4.479756 2.413920 9.740641 6.564724 4.519350 4.012933 8.916394 9.847723 4.468962 7.040996 9.910934 4.102068 10.296135 2.702798 4.679255 4.007349 11.626104 4.891647 6.313818 5.828248 3.320247 2.161928 2.644684 1.092459 3.976246 8.302677 9.127778 2.796126 9.339279 8.842400 5.163305 10.567565 10.965191 6.761070 11.760654 12.364935 4.905145 7.029754 2.712460 2.616145 0.000000 5.039582 2.433685 9.096776 5.674277 3.167515 2.467349 8.498809 9.974967 4.038185 6.925533 9.917669 4.282766 10.044654 2.928904 4.896902 4.243097 11.264918 4.949519 6.117241 5.223478 2.659314 2.181759 3.459831 1.088320 2.620204 8.047280 8.960097 2.970151 9.016783 8.292694 5.301838 10.179773 11.225773 6.837325 11.345773 12.082710 5.087900 6.852748 3.783347 3.727423 1.760156 0.000000 5.472901 7.260351 2.456961 3.152240 6.192411 5.754976 3.030840 4.993195 4.436720 3.164714 4.165772 9.732890 3.380811 9.823429 10.975065 11.002674 4.818082 4.889430 3.898737 3.503496 5.229155 6.133990 6.510489 7.260466 5.497961 2.726573 2.893691 8.951572 2.223484 1.078937 9.597750 3.512316 6.332255 3.535178 5.252321 5.532345 5.877110 4.595475 7.384376 6.985011 8.196776 7.522693 0.000000 8.163822 3.679211 9.640129 9.336313 7.997317 5.924840 11.629703 12.503987 8.169708 9.947699 11.932894 2.105630 10.923554 4.111331 2.972136 4.010636 11.094934 8.958221 9.888161 9.086431 7.029927 6.412319 7.037567 5.402838 6.979718 10.857867 11.057857 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0.000000 7.455725 11.766685 7.526561 7.961561 10.971527 11.278084 4.776269 2.091033 8.237365 5.217055 2.785409 14.331476 5.274562 14.219477 15.548798 15.467313 7.328808 7.308188 6.242762 7.516282 9.531344 9.955736 9.291964 11.406753 10.562780 4.492780 3.903658 13.462417 5.057978 6.282813 14.249326 6.545886 1.096189 5.284877 8.315844 7.035655 7.754750 6.017090 9.658011 9.730666 11.880954 12.049037 6.704966 14.502368 15.031219 13.278492 0.000000 6.704158 10.887731 7.146184 8.063864 10.865957 10.882873 5.268393 2.083072 7.967943 4.994515 2.429735 13.316705 4.714739 13.384539 14.552459 14.568593 6.689165 6.990533 6.194867 7.477736 9.131001 9.355429 8.551824 10.730598 10.290547 4.569666 3.686632 12.549409 4.707122 6.021347 13.135060 5.993439 1.092690 4.717190 7.622530 6.399304 7.540978 6.235315 8.983006 8.809737 11.155544 11.483822 6.564366 13.443820 13.841432 12.118052 1.790193 0.000000 6.362977 10.938663 8.101411 7.792794 10.421307 10.782715 5.023626 2.022352 7.562569 4.771720 3.197766 13.467359 5.936952 13.249389 14.627586 14.488740 8.120640 6.414146 5.645739 7.101324 8.810304 9.046443 8.184832 10.482020 10.016708 4.512700 4.215124 12.565535 5.546783 6.705790 13.477842 7.239785 1.091779 4.664012 9.050737 7.942061 6.730608 5.419400 8.422449 8.593201 10.820682 11.203403 6.993171 13.849886 14.214172 12.506131 1.789904 1.791184 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1598245 0.0496070 0.0449021</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.094596" y3="1.297682" z3="-2.112943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-4.046458" y3="-0.836544" z3="-0.489009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a3" x3="3.755745" y3="-3.127156" z3="2.268811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="1.125475" y3="1.617805" z3="2.432365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-2.016413" y3="2.587147" z3="2.828829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-2.610436" y3="0.401878" z3="2.559084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="4.300373" y3="1.721946" z3="0.986083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a8" x3="5.273312" y3="1.002298" z3="-2.039155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.286785" y3="1.926827" z3="0.538425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="2.578099" y3="1.183624" z3="-0.416873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="5.302809" y3="-0.239238" z3="-1.401179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-6.456369" y3="-2.061218" z3="-0.952249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a13" x3="5.054385" y3="-2.63327" z3="0.060676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a14" x3="-6.670311" y3="0.071578" z3="-0.587257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a15" x3="-7.775232" y3="-1.737347" z3="-1.012855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a16" x3="-7.901328" y3="-0.46731" z3="-0.799404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a17" x3="5.333905" y3="-4.842805" z3="0.833715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.349775" y3="2.373083" z3="-0.698293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="1.724631" y3="2.272263" z3="0.016613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="0.880808" y3="1.898738" z3="1.28061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="-1.622293" y3="1.560091" z3="0.712459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-2.384899" y3="1.359335" z3="-0.389728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-1.910904" y3="1.490846" z3="-1.820632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-3.835421" y3="1.009124" z3="-0.259098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-2.133917" y3="1.502226" z3="2.181522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="3.806147" y3="0.99234" z3="0.130539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a27" x3="4.539231" y3="-0.248639" z3="-0.36189">
                              <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">0.1593466 0.0484902 0.0446942</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H16N9O5S3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">494.4234999999998</scalar>
                        </property>
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1606196 0.0469684 0.0441834</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.197454" y3="1.21581" z3="-1.93643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-4.21131" y3="-0.781232" z3="-0.347264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a3" x3="4.398179" y3="-2.875081" z3="2.604291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="1.091668" y3="1.185656" z3="2.503579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-1.852675" y3="2.467274" z3="3.028018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-2.868608" y3="0.470042" z3="2.684778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="4.378261" y3="1.79659" z3="0.773455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a8" x3="4.96528" y3="0.794328" z3="-2.3163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.339063" y3="1.843785" z3="0.712133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="2.544227" y3="1.022454" z3="-0.331165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="5.1908" y3="-0.354967" z3="-1.553658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-6.533829" y3="-1.855241" z3="-1.344702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a13" x3="5.394544" y3="-2.536564" z3="0.207099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a14" x3="-6.738706" y3="0.249693" z3="-0.838336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a15" x3="-7.81213" y3="-1.497911" z3="-1.624812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a16" x3="-7.90908" y3="-0.244794" z3="-1.324734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a17" x3="5.959057" y3="-4.603769" z3="1.174824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.30782" y3="2.270824" z3="-0.529517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="1.683104" y3="2.065767" z3="0.166765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="0.837145" y3="1.629626" z3="1.404761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="-1.684459" y3="1.517796" z3="0.893578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-2.472717" y3="1.35434" z3="-0.197391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-2.001755" y3="1.478196" z3="-1.632387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-3.932987" y3="1.051434" z3="-0.044415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-2.182479" y3="1.46704" z3="2.359615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="3.844252" y3="0.960064" z3="0.050505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a27" x3="4.598753" y3="-0.277529" z3="-0.410748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        <bondArray/>
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                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">494.4234999999998</scalar>
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4.479882 3.170812 1.549541 2.581524 3.999937 3.023107 0.000000 4.481414 8.312068 4.641312 3.773314 6.605348 7.398166 1.228389 2.623246 4.380955 1.357800 2.473159 10.770450 3.825657 10.612729 11.925633 11.811890 6.054993 3.811022 2.430636 3.426281 5.681225 6.370469 6.100393 7.826244 6.557416 0.000000 5.236153 8.910168 3.985899 4.827514 7.814469 8.313429 2.396161 2.216041 5.552693 2.432322 1.289346 11.214615 2.474515 11.329926 12.421326 12.454231 4.805220 4.999290 3.781650 4.631543 6.736068 7.312259 6.949804 8.708655 7.625045 1.520252 0.000000 5.995736 1.753042 11.363547 7.950542 6.617027 4.887385 10.717192 10.848610 6.315486 8.578532 11.002921 1.353067 11.649208 1.328770 2.194992 2.138374 12.944583 6.842796 8.082269 7.447229 5.105808 4.041804 4.444123 2.804221 5.482747 9.903281 10.494753 0.000000 6.110588 9.151288 2.561912 4.870516 8.028583 8.356555 3.219923 3.604821 6.083702 3.345872 2.387389 11.462023 1.387391 11.736768 12.733730 12.852675 3.515235 5.849889 4.588084 5.017511 7.147584 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1654090 0.0442746 0.0436212</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.344032" y3="1.17705" z3="-1.682351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-4.452172" y3="-0.617906" z3="0.070837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a3" x3="4.504578" y3="-2.74139" z3="2.577526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.973383" y3="0.700913" z3="2.544137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-1.640082" y3="2.263989" z3="3.400369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-3.191148" y3="0.693626" z3="2.891387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="4.400676" y3="1.88294" z3="0.380988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a8" x3="4.762628" y3="0.638678" z3="-2.571572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.424897" y3="1.829735" z3="0.963257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="2.444321" y3="0.889789" z3="-0.272292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="5.045921" y3="-0.457849" z3="-1.749618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-6.217723" y3="-1.748717" z3="-1.69439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a13" x3="5.586117" y3="-2.40272" z3="0.222384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a14" x3="-6.449063" y3="0.409873" z3="-1.569629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a15" x3="-7.227049" y3="-1.401431" z3="-2.529913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a16" x3="-7.337848" y3="-0.117167" z3="-2.452145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a17" x3="6.357506" y3="-4.328874" z3="1.334769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.226566" y3="2.225192" z3="-0.292296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="1.591833" y3="1.857534" z3="0.359898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="0.734111" y3="1.344599" z3="1.545398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="-1.785458" y3="1.543535" z3="1.155304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-2.589908" y3="1.423067" z3="0.070354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-2.125619" y3="1.528423" z3="-1.370075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.070573" y3="1.217172" z3="0.207292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-2.249701" y3="1.482793" z3="2.633376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="3.797501" y3="0.954298" z3="-0.150409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a27" x3="4.53645" y3="-0.305245" z3="-0.575226">
                              <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">0.1619868 0.0453604 0.0450805</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">
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                        </atomArray>
                        <bondArray/>
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                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">494.4234999999998</scalar>
                        </property>
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3.183902 1.549459 2.582822 4.003926 3.040946 0.000000 4.410614 8.439891 4.656767 3.948770 6.649752 7.661061 1.227339 2.616520 4.468736 1.361863 2.470116 10.366388 3.822541 10.208969 11.328847 11.218959 6.060969 3.788693 2.442665 3.546883 5.784382 6.418671 6.071124 7.894779 6.707146 0.000000 5.199224 9.084929 3.984254 4.906822 7.833804 8.596888 2.394225 2.216288 5.647788 2.430980 1.288760 10.783262 2.475622 10.890092 11.760029 11.794344 4.813188 5.002165 3.781195 4.698238 6.851728 7.384954 6.949160 8.806907 7.775031 1.522005 0.000000 5.630739 1.753322 11.112710 7.668151 6.727120 4.892188 10.479287 10.551224 6.156766 8.283493 10.708806 1.353269 11.519651 1.329595 2.192689 2.144898 12.918955 6.596579 7.802722 7.192165 5.005074 3.897488 4.145815 2.814164 5.507285 9.635501 10.218824 0.000000 6.042891 9.309495 2.558394 4.863488 7.990361 8.655015 3.291900 3.606187 6.139694 3.274814 2.387765 11.052547 1.386615 11.371890 12.129903 12.279991 3.523494 5.812441 4.508275 5.010352 7.241455 7.891479 7.667681 9.238093 7.946296 2.549987 1.466533 10.559734 0.000000 6.083994 8.787430 1.742016 3.939654 7.105607 7.788959 3.572852 4.708680 5.635907 3.364152 3.643695 10.727267 2.342625 11.064799 11.887064 12.045006 3.788827 5.637541 4.290115 4.378132 6.654525 7.464925 7.506208 8.750086 7.127667 2.934908 2.497346 10.186629 1.370634 0.000000 6.925966 3.275164 11.050221 8.637917 8.315826 6.290444 11.470986 11.217529 7.666204 9.191786 11.130833 1.456253 11.522802 3.602419 2.455922 3.511394 12.558675 8.115153 9.044424 8.391387 6.663955 5.773142 5.928646 4.994802 7.067993 10.459172 10.705802 2.549427 10.805397 10.447497 0.000000 7.954112 10.588708 1.780988 6.335133 9.483526 9.949454 5.364406 5.481384 7.962137 5.400150 4.102984 12.189853 1.305179 12.818979 13.332290 13.655217 1.360235 7.839537 6.563783 6.774176 8.912127 9.584296 9.477699 10.809183 9.417539 4.751674 3.588868 11.862592 2.213880 2.454586 11.701173 0.000000 6.047974 10.619356 7.218417 7.767126 10.207039 10.860662 4.494386 1.429676 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1.785127 1.782626 0.000000 7.064374 11.595783 7.291822 8.394614 10.971430 11.710317 4.832147 2.088350 8.443689 5.337561 2.558181 12.782791 4.881084 12.762707 13.485308 13.452689 6.870358 7.306847 6.533161 7.867117 9.631720 9.812503 8.882709 11.210172 10.845268 4.534916 3.766898 12.328811 4.835198 6.138782 12.828671 6.167241 1.094299 5.472847 7.867352 6.557207 7.626591 6.534286 9.161156 9.196577 11.489668 11.958373 6.645641 13.658635 13.085842 11.902273 0.000000 5.981792 10.343966 7.315153 8.014497 10.450310 10.878635 5.215698 2.090453 7.790995 4.917765 2.619075 11.281660 5.045004 11.361360 11.928541 11.952442 7.067086 6.634301 6.142615 7.402306 8.816957 8.798891 7.749340 10.102533 10.130558 4.549959 3.798929 10.926902 4.892198 6.122591 11.312586 6.300395 1.094961 4.782882 8.005853 6.717678 7.038807 6.413476 8.079128 7.897404 10.316118 10.943928 6.560996 12.190541 11.495285 10.418738 1.789387 0.000000 6.039272 10.764920 8.123051 8.133214 10.332205 11.048836 4.785059 2.015179 7.686949 4.955853 3.220932 11.886145 5.977868 11.640900 12.476350 12.317208 8.166945 6.380132 5.926262 7.379696 8.818193 8.845019 7.767438 10.210589 10.155366 4.485556 4.224479 11.361752 5.570853 6.718440 12.111832 7.279761 1.091152 5.157912 9.128865 7.940975 6.524371 5.930049 7.884590 8.094551 10.358209 10.995006 6.978036 12.994347 12.374974 11.267884 1.788902 1.788742 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1597875 0.0457028 0.0453087</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.368182" y3="1.202856" z3="-1.647741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-4.623132" y3="-0.403033" z3="0.307628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a3" x3="4.418811" y3="-2.93129" z3="2.436422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.83792" y3="0.675443" z3="2.585919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-1.776511" y3="2.31645" z3="3.425976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-3.320097" y3="0.768799" z3="2.824756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="4.364012" y3="1.904334" z3="0.31208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a8" x3="4.721408" y3="0.725215" z3="-2.510353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.485003" y3="1.875222" z3="0.99224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="2.387677" y3="0.858469" z3="-0.183346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="4.997849" y3="-0.412208" z3="-1.748139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-5.887816" y3="-1.855442" z3="-1.640136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a13" x3="5.486068" y3="-2.477906" z3="0.099248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a14" x3="-5.911758" y3="0.27464" z3="-2.06851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a15" x3="-6.551869" y3="-1.68112" z3="-2.809829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a16" x3="-6.552461" y3="-0.412096" z3="-3.050877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a17" x3="6.245823" y3="-4.47665" z3="1.096251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.199399" y3="2.246681" z3="-0.249305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="1.541769" y3="1.846589" z3="0.432747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="0.646502" y3="1.343569" z3="1.594084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="-1.86321" y3="1.640669" z3="1.154568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-2.644753" y3="1.543112" z3="0.055135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-2.150105" y3="1.589893" z3="-1.377967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.136364" y3="1.401482" z3="0.167236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-2.367693" y3="1.565922" z3="2.615342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="3.747133" y3="0.926584" z3="-0.09468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a27" x3="4.47622" y3="-0.321738" z3="-0.573192">
                              <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">0.1544604 0.0473542 0.0469701</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">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H16N9O5S3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">494.4234999999998</scalar>
                        </property>
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1.540478 2.553693 3.983608 2.977209 0.000000 4.392890 8.586429 4.679730 4.028598 6.765937 7.711454 1.222792 2.606232 4.487283 1.368406 2.464488 9.456090 3.834525 8.760138 9.797088 9.393425 6.084270 3.779067 2.452849 3.592467 5.819885 6.438834 6.069891 7.921424 6.770763 0.000000 5.185073 9.291571 3.983656 4.967650 7.938971 8.641734 2.404109 2.214545 5.664124 2.429876 1.288952 9.780817 2.470963 9.272226 10.015268 9.714746 4.816006 4.995665 3.787416 4.731268 6.892495 7.415014 6.947195 8.848102 7.835569 1.524182 0.000000 5.020063 1.758493 9.761459 6.796130 6.209208 4.296280 9.691047 10.010674 5.527670 7.466615 9.967154 1.353592 10.348177 1.331136 2.194792 2.150965 11.592731 6.010965 7.082161 6.418619 4.469628 3.511766 3.752451 2.785604 4.956198 8.814233 9.326483 0.000000 5.925488 9.365771 2.555988 4.867446 8.040146 8.629623 3.417791 3.600863 6.086535 3.186448 2.383534 9.767952 1.384830 9.583145 10.091295 9.976766 3.530158 5.736281 4.458352 4.979233 7.208370 7.834598 7.562378 9.188114 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1479706 0.0529767 0.0513932</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.441322" y3="1.221527" z3="-1.63726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-4.731001" y3="-0.35714" z3="0.440258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a3" x3="4.14955" y3="-2.979495" z3="2.296458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.824431" y3="0.713341" z3="2.599898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-1.74845" y3="2.401827" z3="3.440664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-3.385186" y3="0.935985" z3="2.896554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="4.312473" y3="1.963674" z3="0.17343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a8" x3="4.845433" y3="0.790739" z3="-2.524365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.515591" y3="1.886309" z3="1.003237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="2.339825" y3="0.861822" z3="-0.188829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="5.034757" y3="-0.367669" z3="-1.772242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-5.642614" y3="-1.959208" z3="-1.586369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a13" x3="5.303064" y3="-2.517128" z3="0.004398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a14" x3="-5.367349" y3="0.090876" z3="-2.246428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a15" x3="-6.001802" y3="-1.901792" z3="-2.893624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a16" x3="-5.827235" y3="-0.677986" z3="-3.26933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a17" x3="5.955416" y3="-4.565563" z3="0.98076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.151071" y3="2.25769" z3="-0.243457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="1.504517" y3="1.860795" z3="0.421357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="0.624124" y3="1.36939" z3="1.601706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="-1.895118" y3="1.675536" z3="1.188369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-2.693897" y3="1.574964" z3="0.10059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-2.220538" y3="1.606122" z3="-1.340228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.184402" y3="1.420612" z3="0.238564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-2.382333" y3="1.662659" z3="2.65263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="3.702682" y3="0.962161" z3="-0.177314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a27" x3="4.429369" y3="-0.295667" z3="-0.63606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                        <bondArray/>
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                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">494.4234999999998</scalar>
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3.201439 1.542680 2.569057 3.994651 3.003089 0.000000 4.397472 8.573028 4.680471 4.019405 6.698849 7.739167 1.224394 2.623867 4.478769 1.365935 2.468815 10.103722 3.835987 9.509441 10.747165 10.399275 6.082959 3.776968 2.448550 3.586273 5.808555 6.432397 6.068134 7.912777 6.756237 0.000000 5.197307 9.252163 3.987640 4.957721 7.873410 8.676527 2.403139 2.220401 5.649172 2.429428 1.289797 10.490184 2.470857 10.107751 11.089445 10.857069 4.812856 4.994658 3.783111 4.722723 6.873922 7.403980 6.952904 8.833608 7.820346 1.523133 0.000000 5.384703 1.757607 10.488123 7.354022 6.548819 4.682217 10.166387 10.442431 5.906689 7.964961 10.469550 1.353518 10.936198 1.330721 2.194963 2.146354 12.216235 6.366477 7.529035 6.905227 4.794968 3.738504 3.981024 2.799216 5.308360 9.315629 9.868572 0.000000 5.954780 9.349028 2.558966 4.856922 7.979667 8.670104 3.384096 3.603873 6.070253 3.192807 2.381446 10.578346 1.386494 10.483937 11.285402 11.213274 3.527685 5.738212 4.455720 4.970656 7.188598 7.827367 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1511601 0.0484149 0.0478733</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.384918" y3="1.23465" z3="-1.645026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-4.722876" y3="-0.330555" z3="0.385699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a3" x3="4.295709" y3="-2.957774" z3="2.328455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.784668" y3="0.608921" z3="2.590761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-1.783751" y3="2.253607" z3="3.431415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-3.447154" y3="0.854136" z3="2.799034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="4.323599" y3="1.966065" z3="0.230524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a8" x3="4.832951" y3="0.808587" z3="-2.518955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.519432" y3="1.841734" z3="1.006878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="2.364863" y3="0.844964" z3="-0.154984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="5.05585" y3="-0.341635" z3="-1.76381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-5.764714" y3="-1.948385" z3="-1.560892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a13" x3="5.385799" y3="-2.484599" z3="0.005988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a14" x3="-5.346155" y3="0.04697" z3="-2.311638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a15" x3="-6.123482" y3="-1.922679" z3="-2.868874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a16" x3="-5.863724" y3="-0.732558" z3="-3.297724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a17" x3="6.08859" y3="-4.521056" z3="0.97017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.176284" y3="2.241133" z3="-0.216937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="1.512623" y3="1.818064" z3="0.466322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="0.602564" y3="1.295604" z3="1.609122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="-1.902344" y3="1.628942" z3="1.153622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-2.674858" y3="1.560714" z3="0.043397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-2.165679" y3="1.630523" z3="-1.383565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.16768" y3="1.437766" z3="0.144027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-2.424708" y3="1.567322" z3="2.604441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="3.724102" y3="0.967558" z3="-0.149689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a27" x3="4.468361" y3="-0.275051" z3="-0.617647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                        <bondArray/>
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                        <property dictRef="cml:molmass">
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3.202570 1.543104 2.570033 3.994697 3.008911 0.000000 4.380913 8.542183 4.677539 4.030330 6.702861 7.752169 1.225252 2.620183 4.481842 1.364257 2.468018 10.036912 3.834681 9.356020 10.630613 10.235800 6.080621 3.770074 2.447669 3.595194 5.810529 6.426682 6.053761 7.906320 6.764712 0.000000 5.182456 9.220501 3.988608 4.966430 7.876504 8.692957 2.400723 2.218563 5.654281 2.427665 1.289686 10.419645 2.472314 9.946656 10.964603 10.682821 4.813870 4.989800 3.781205 4.730558 6.878447 7.400607 6.941499 8.828660 7.830379 1.522005 0.000000 5.300022 1.757057 10.465643 7.304716 6.545901 4.691895 10.086858 10.309794 5.861437 7.883812 10.356186 1.353203 10.874792 1.330352 2.194918 2.146438 12.179489 6.302661 7.458923 6.848792 4.766216 3.702252 3.919848 2.793247 5.303119 9.230077 9.778970 0.000000 5.951691 9.336781 2.559840 4.866837 7.986007 8.700606 3.376162 3.603711 6.082583 3.190587 2.383001 10.534227 1.387248 10.350144 11.189679 11.069089 3.527985 5.740159 4.453080 4.981015 7.204174 7.837845 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1506236 0.0488016 0.0482883</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.376069" y3="1.234626" z3="-1.650027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-4.694195" y3="-0.358792" z3="0.383069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a3" x3="4.300223" y3="-2.968039" z3="2.319033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.793327" y3="0.636026" z3="2.600878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-1.799065" y3="2.268408" z3="3.423806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-3.449161" y3="0.857711" z3="2.781864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="4.328036" y3="1.964624" z3="0.244242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a8" x3="4.845046" y3="0.824695" z3="-2.507994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.514782" y3="1.843639" z3="1.00099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="2.370165" y3="0.84701" z3="-0.147256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="5.065295" y3="-0.330478" z3="-1.759741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-5.787371" y3="-1.963772" z3="-1.547445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a13" x3="5.380642" y3="-2.490149" z3="-0.0076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a14" x3="-5.268485" y3="-0.005302" z3="-2.329487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a15" x3="-6.125575" y3="-1.948829" z3="-2.861756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a16" x3="-5.806933" y3="-0.780346" z3="-3.308684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a17" x3="6.082258" y3="-4.532036" z3="0.945878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.182258" y3="2.242523" z3="-0.22232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="1.51869" y3="1.826619" z3="0.465329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="0.608435" y3="1.310448" z3="1.611196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="-1.897977" y3="1.634029" z3="1.145388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-2.668491" y3="1.559716" z3="0.034389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-2.157311" y3="1.632162" z3="-1.391578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.160725" y3="1.415811" z3="0.135572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-2.427962" y3="1.574923" z3="2.5931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="3.728603" y3="0.967838" z3="-0.14156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a27" x3="4.472992" y3="-0.272135" z3="-0.615537">
                              <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">0.1503826 0.0488369 0.0482988</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        <bondArray/>
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                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">494.4234999999998</scalar>
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3.202450 1.542464 2.569309 3.993406 3.011334 0.000000 4.379395 8.540505 4.675763 4.032879 6.707929 7.752766 1.225718 2.620075 4.480603 1.363382 2.467818 10.081701 3.834628 9.262238 10.636424 10.167340 6.080233 3.767825 2.447189 3.596530 5.809945 6.425926 6.052008 7.906140 6.764793 0.000000 5.181016 9.219776 3.988705 4.974830 7.884468 8.696549 2.400352 2.218607 5.654192 2.427787 1.289733 10.469584 2.472794 9.841724 10.969402 10.603597 4.814540 4.987886 3.782049 4.735169 6.879765 7.401131 6.941433 8.828573 7.833166 1.521866 0.000000 5.291080 1.758070 10.434976 7.301298 6.544006 4.689667 10.073630 10.302029 5.854486 7.870227 10.344196 1.353077 10.846691 1.330658 2.196142 2.147518 12.149637 6.296726 7.450446 6.842096 4.763252 3.702389 3.924579 2.793874 5.300903 9.214456 9.761326 0.000000 5.946780 9.331152 2.560236 4.876058 7.994724 8.703352 3.377886 3.603955 6.080672 3.185087 2.383582 10.577507 1.387621 10.239426 11.186020 10.982221 3.528669 5.736387 4.452437 4.984853 7.204003 7.836072 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1503877 0.0487914 0.0482657</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.356874" y3="1.222063" z3="-1.650553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-4.674308" y3="-0.404046" z3="0.36812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a3" x3="4.35153" y3="-2.960231" z3="2.313175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.803014" y3="0.627282" z3="2.610379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-1.807751" y3="2.239055" z3="3.420212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-3.452365" y3="0.829798" z3="2.763643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="4.335009" y3="1.976071" z3="0.246728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a8" x3="4.857338" y3="0.851364" z3="-2.504101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.507745" y3="1.820263" z3="1.001832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="2.385997" y3="0.839476" z3="-0.131985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="5.091823" y3="-0.303954" z3="-1.760149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-5.860627" y3="-1.970086" z3="-1.539664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a13" x3="5.422965" y3="-2.470611" z3="-0.015509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a14" x3="-5.083654" y3="-0.126695" z3="-2.384683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a15" x3="-6.124587" y3="-1.990712" z3="-2.871719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a16" x3="-5.660962" y3="-0.887237" z3="-3.353836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a17" x3="6.148067" y3="-4.506117" z3="0.936147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.192693" y3="2.226472" z3="-0.218097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="1.528069" y3="1.816626" z3="0.475555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="0.616146" y3="1.297948" z3="1.618358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="-1.890917" y3="1.608078" z3="1.139006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-2.656684" y3="1.533298" z3="0.024767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-2.138792" y3="1.620972" z3="-1.398058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.14985" y3="1.374102" z3="0.117406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-2.428471" y3="1.54619" z3="2.582748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="3.742087" y3="0.973869" z3="-0.137196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a27" x3="4.497448" y3="-0.257198" z3="-0.616497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        <bondArray/>
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                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">494.4234999999998</scalar>
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3.202229 1.542068 2.568791 3.993033 3.010632 0.000000 4.381386 8.549593 4.675897 4.034049 6.707692 7.754056 1.225711 2.620159 4.480629 1.363550 2.467865 10.138240 3.834826 9.259150 10.688393 10.185488 6.081004 3.767837 2.447564 3.596885 5.810388 6.427162 6.053763 7.907880 6.764845 0.000000 5.183442 9.231034 3.988437 4.977715 7.885848 8.699581 2.400417 2.218786 5.654829 2.428518 1.289716 10.533951 2.472759 9.837426 11.028079 10.622764 4.815104 4.988179 3.783124 4.736731 6.881072 7.403320 6.944019 8.831479 7.834683 1.522152 0.000000 5.312945 1.758226 10.462428 7.314433 6.546338 4.687777 10.094272 10.324405 5.866744 7.891950 10.369965 1.353062 10.876079 1.330799 2.195902 2.147469 12.181983 6.313652 7.468784 6.856978 4.771463 3.712901 3.942900 2.795733 5.303314 9.236764 9.786330 0.000000 5.951316 9.344940 2.560061 4.881272 7.999038 8.709460 3.378608 3.604038 6.083365 3.186529 2.383525 10.644327 1.387557 10.235946 11.245793 11.001514 3.529302 5.738452 4.455004 4.988494 7.207722 7.840822 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1508650 0.0485054 0.0480326</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.356184" y3="1.221984" z3="-1.655433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-4.688117" y3="-0.396263" z3="0.361952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a3" x3="4.361359" y3="-2.959581" z3="2.320579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.799721" y3="0.61517" z3="2.600753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-1.800735" y3="2.236268" z3="3.414139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-3.444405" y3="0.819266" z3="2.768775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="4.33752" y3="1.976807" z3="0.255765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a8" x3="4.857196" y3="0.845249" z3="-2.502091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.508096" y3="1.817505" z3="0.997585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="2.38876" y3="0.844266" z3="-0.139224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="5.092957" y3="-0.307411" z3="-1.754079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-5.877392" y3="-1.957893" z3="-1.545626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a13" x3="5.437623" y3="-2.463789" z3="-0.003189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a14" x3="-5.155783" y3="-0.084857" z3="-2.375986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a15" x3="-6.170355" y3="-1.96107" z3="-2.870995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a16" x3="-5.736021" y3="-0.841595" z3="-3.345487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a17" x3="6.165286" y3="-4.4994" z3="0.947566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.19209" y3="2.225187" z3="-0.221229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="1.527978" y3="1.817246" z3="0.472072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="0.616061" y3="1.290913" z3="1.611738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="-1.890731" y3="1.600514" z3="1.136522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-2.656721" y3="1.528566" z3="0.022462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-2.140364" y3="1.610908" z3="-1.401627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.148916" y3="1.378215" z3="0.117274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-2.424539" y3="1.539487" z3="2.582039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="3.74643" y3="0.975743" z3="-0.131609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a27" x3="4.502278" y3="-0.256787" z3="-0.60868">
                              <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">0.1512152 0.0483704 0.0479353</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        <bondArray/>
                        <formula concise="C16H16N9O5S3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">494.4234999999998</scalar>
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3.201873 1.542176 2.570469 3.994947 3.011929 0.000000 4.381441 8.567402 4.676822 4.037720 6.702009 7.760243 1.225234 2.619371 4.482546 1.364155 2.468137 10.208091 3.834626 9.193053 10.725572 10.149216 6.082264 3.767652 2.448547 3.598861 5.812682 6.428463 6.054188 7.909330 6.767178 0.000000 5.183491 9.252160 3.987651 4.978722 7.881575 8.707925 2.400584 2.218473 5.656954 2.428840 1.289657 10.615960 2.472403 9.765521 11.073091 10.583583 4.815908 4.988100 3.783723 4.737433 6.883539 7.405157 6.944141 8.835058 7.838315 1.522592 0.000000 5.314279 1.756690 10.488566 7.309486 6.548735 4.696112 10.098572 10.315358 5.865962 7.897581 10.371379 1.352698 10.904311 1.330508 2.194725 2.146696 12.219010 6.312717 7.469767 6.855738 4.769054 3.709364 3.936752 2.796645 5.305926 9.243465 9.795896 0.000000 5.956969 9.375782 2.559266 4.884245 7.999945 8.724396 3.377523 3.603724 6.090003 3.190386 2.383195 10.739688 1.387029 10.172616 11.302242 10.971433 3.530084 5.742272 4.457626 4.992065 7.215329 7.848888 7.594989 9.202735 7.964988 2.560398 1.466655 10.024299 0.000000 5.990646 8.798742 1.739821 3.938114 7.107796 7.857452 3.691556 4.721858 5.571092 3.247194 3.650442 10.366465 2.340567 9.954443 11.076523 10.833057 3.790533 5.553541 4.217522 4.336783 6.618078 7.414800 7.427546 8.707815 7.141279 2.956351 2.505638 9.646295 1.372151 0.000000 7.425828 3.259797 11.150660 8.662298 8.049554 5.900505 11.852680 12.019159 7.767893 9.589463 11.839808 1.456184 11.862240 3.601064 2.458424 3.512194 12.753655 8.405098 9.325327 8.508414 6.665057 5.895535 6.305671 4.969238 6.826711 10.893833 11.228058 2.546593 11.170044 10.676775 0.000000 7.810867 10.555630 1.778639 6.310977 9.459517 9.972235 5.488097 5.464789 7.867125 5.289566 4.086303 11.710337 1.303181 11.495568 12.309995 12.175768 1.366177 7.732824 6.488579 6.715224 8.832841 9.480629 9.340344 10.706821 9.392156 4.767535 3.586948 11.194885 2.214650 2.451994 11.914644 0.000000 6.261760 11.078607 7.212653 7.926643 10.360200 11.097851 4.365346 1.430489 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1517241 0.0482080 0.0478192</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.338454" y3="1.206963" z3="-1.659324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-4.680798" y3="-0.424805" z3="0.346853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a3" x3="4.39193" y3="-2.954863" z3="2.316072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.803297" y3="0.592392" z3="2.59518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-1.802308" y3="2.208303" z3="3.406074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-3.442503" y3="0.789104" z3="2.755637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="4.34405" y3="1.987044" z3="0.266375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a8" x3="4.869953" y3="0.866284" z3="-2.493856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.503113" y3="1.79888" z3="0.993945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="2.403311" y3="0.843179" z3="-0.136919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="5.115342" y3="-0.287068" z3="-1.749684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-5.943227" y3="-1.95078" z3="-1.540739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a13" x3="5.480483" y3="-2.440929" z3="0.002663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a14" x3="-5.070848" y3="-0.160059" z3="-2.407265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a15" x3="-6.205237" y3="-1.974157" z3="-2.872107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a16" x3="-5.682688" y3="-0.902429" z3="-3.368022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a17" x3="6.220961" y3="-4.473079" z3="0.951805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.199232" y3="2.211499" z3="-0.221879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="1.534428" y3="1.808435" z3="0.475164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="0.621131" y3="1.273708" z3="1.609777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="-1.885131" y3="1.573722" z3="1.12834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-2.646511" y3="1.499461" z3="0.011238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-2.125812" y3="1.583954" z3="-1.411092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.138235" y3="1.348663" z3="0.10124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-2.423592" y3="1.511173" z3="2.572302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="3.76017" y3="0.983489" z3="-0.12487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a27" x3="4.52473" y3="-0.242832" z3="-0.604075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                        <bondArray/>
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                        <property dictRef="cml:molmass">
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3.201989 1.542691 2.571016 3.995291 3.012150 0.000000 4.383100 8.568294 4.675882 4.033829 6.699796 7.757777 1.225191 2.618578 4.481990 1.364182 2.467789 10.238731 3.834279 9.196395 10.756261 10.166083 6.081237 3.769170 2.448128 3.596512 5.812178 6.428867 6.055487 7.910092 6.765641 0.000000 5.182573 9.252767 3.987482 4.975881 7.879865 8.705579 2.400627 2.218325 5.656255 2.428223 1.289680 10.649500 2.472555 9.766352 11.106082 10.599692 4.815455 4.988251 3.782904 4.735574 6.882777 7.404361 6.942854 8.835023 7.837020 1.522373 0.000000 5.325562 1.756655 10.496073 7.314343 6.549724 4.693637 10.110822 10.327866 5.873147 7.909152 10.383807 1.353143 10.916054 1.330503 2.194868 2.146707 12.227680 6.321584 7.478979 6.862534 4.773885 3.713849 3.942885 2.797323 5.306937 9.255929 9.808205 0.000000 5.955648 9.376165 2.559182 4.883138 7.999500 8.722834 3.375139 3.603880 6.090740 3.192508 2.383624 10.772722 1.386973 10.171575 11.333785 10.985339 3.529425 5.743520 4.458794 4.991963 7.215584 7.848364 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9.505078 1.785695 1.783388 0.000000 7.250866 12.032484 7.320404 8.510424 11.069225 11.912601 4.681572 2.089809 8.557112 5.469300 2.598812 13.018576 4.931937 11.796136 13.136402 12.423605 6.919220 7.420162 6.620150 7.976999 9.780514 9.987050 9.067377 11.405443 10.989960 4.523521 3.792586 12.198694 4.870237 6.165992 13.870837 6.210696 1.094554 5.655907 7.891509 6.555344 7.709017 6.564767 9.321482 9.422350 11.652068 12.131090 6.672320 14.496816 14.548317 13.337053 0.000000 6.274813 10.924509 7.268593 8.217060 10.672743 11.197335 5.110895 2.089329 8.016116 5.112023 2.576905 11.631352 4.923767 10.445806 11.648875 10.954446 6.925569 6.859332 6.322879 7.609880 9.086180 9.097136 8.052797 10.426409 10.395952 4.562552 3.777397 10.900555 4.841547 6.112371 12.507931 6.187160 1.094363 5.024739 7.805034 6.517519 7.243286 6.540549 8.362456 8.235921 10.594818 11.254475 6.598686 13.207135 13.114302 12.001160 1.789643 0.000000 6.228916 11.193573 8.121193 8.284007 10.473297 11.251132 4.662601 2.015778 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1520219 0.0480960 0.0477294</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.343199" y3="1.212798" z3="-1.660424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-4.675752" y3="-0.414406" z3="0.354552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a3" x3="4.359343" y3="-2.962643" z3="2.311165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.802833" y3="0.607613" z3="2.59269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-1.801316" y3="2.224721" z3="3.405717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-3.443817" y3="0.808875" z3="2.754982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="4.343485" y3="1.981646" z3="0.275399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a8" x3="4.876063" y3="0.868701" z3="-2.487283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.504232" y3="1.813223" z3="0.990981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="2.398691" y3="0.850273" z3="-0.143564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="5.110655" y3="-0.289248" z3="-1.747039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-5.918725" y3="-1.959709" z3="-1.533488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a13" x3="5.451989" y3="-2.453924" z3="-0.002456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a14" x3="-5.094034" y3="-0.144086" z3="-2.394837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a15" x3="-6.189369" y3="-1.981289" z3="-2.862832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a16" x3="-5.696345" y3="-0.89405" z3="-3.355502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a17" x3="6.173737" y3="-4.493362" z3="0.942332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.196719" y3="2.222114" z3="-0.226508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="1.532559" y3="1.817529" z3="0.468643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="0.61983" y3="1.286965" z3="1.606144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="-1.886454" y3="1.590664" z3="1.126834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-2.649145" y3="1.512071" z3="0.010899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-2.129955" y3="1.590414" z3="-1.411931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.141181" y3="1.360263" z3="0.102713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-2.423948" y3="1.529231" z3="2.571783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="3.756162" y3="0.982984" z3="-0.123563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a27" x3="4.515963" y3="-0.245589" z3="-0.603489">
                              <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">0.1513960 0.0483572 0.0479232</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.346145" y3="1.218202" z3="-1.660134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-4.672545" y3="-0.41285" z3="0.356521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a3" x3="4.349161" y3="-2.963354" z3="2.311085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.803065" y3="0.612944" z3="2.593017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-1.800497" y3="2.229332" z3="3.407369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-3.443911" y3="0.81427" z3="2.757303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="4.342539" y3="1.980725" z3="0.273676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a8" x3="4.875237" y3="0.866119" z3="-2.488231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.50493" y3="1.818226" z3="0.991787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="2.395854" y3="0.852573" z3="-0.144808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="5.106945" y3="-0.291974" z3="-1.747303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-5.905623" y3="-1.9627" z3="-1.533868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a13" x3="5.44162" y3="-2.457872" z3="-0.003522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a14" x3="-5.101201" y3="-0.136142" z3="-2.390931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a15" x3="-6.179885" y3="-1.982169" z3="-2.862655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a16" x3="-5.699013" y3="-0.888438" z3="-3.352701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a17" x3="6.15863" y3="-4.498781" z3="0.9414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.195415" y3="2.226774" z3="-0.22633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="1.531438" y3="1.821135" z3="0.467776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="0.619382" y3="1.291886" z3="1.606273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="-1.887127" y3="1.595841" z3="1.128468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-2.650624" y3="1.517309" z3="0.013114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-2.132465" y3="1.597017" z3="-1.410054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.142496" y3="1.363222" z3="0.105599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-2.42371" y3="1.534226" z3="2.573566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="3.753478" y3="0.982893" z3="-0.124925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a27" x3="4.511282" y3="-0.247144" z3="-0.604282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
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                        <bondArray/>
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                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">494.4234999999998</scalar>
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3.202169 1.542662 2.570447 3.994671 3.012291 0.000000 4.383955 8.552411 4.675698 4.028118 6.699143 7.754131 1.225370 2.618780 4.480900 1.364023 2.467702 10.188215 3.834497 9.213372 10.716761 10.164090 6.080317 3.770677 2.447777 3.593533 5.810388 6.427652 6.055813 7.908101 6.763032 0.000000 5.182530 9.232604 3.987923 4.970243 7.877606 8.699732 2.400575 2.218376 5.654407 2.428057 1.289697 10.588595 2.472580 9.783287 11.057789 10.595216 4.814451 4.989088 3.782366 4.732486 6.879695 7.401376 6.941895 8.830049 7.832666 1.522191 0.000000 5.313923 1.757211 10.447779 7.305360 6.547457 4.691013 10.097318 10.326322 5.866465 7.892630 10.368992 1.353140 10.874373 1.330610 2.195212 2.146973 12.172163 6.313414 7.467682 6.852940 4.769897 3.710266 3.937429 2.795872 5.304219 9.238971 9.786450 0.000000 5.948408 9.344258 2.559645 4.874089 7.991582 8.708958 3.376182 3.603885 6.083446 3.190400 2.383651 10.697101 1.387164 10.177704 11.271879 10.969384 3.528367 5.739502 4.455988 4.985134 7.205504 7.836971 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1511884 0.0484374 0.0479877</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.348686" y3="1.222287" z3="-1.659681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-4.671579" y3="-0.410651" z3="0.357776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a3" x3="4.341292" y3="-2.962975" z3="2.311707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.803237" y3="0.615864" z3="2.592983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-1.799872" y3="2.232387" z3="3.409119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-3.44251" y3="0.815972" z3="2.759876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="4.341883" y3="1.980313" z3="0.27037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a8" x3="4.873775" y3="0.862623" z3="-2.490006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.50534" y3="1.821714" z3="0.992664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="2.393705" y3="0.853898" z3="-0.145888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="5.103475" y3="-0.295256" z3="-1.748147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-5.89539" y3="-1.963922" z3="-1.535456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a13" x3="5.43488" y3="-2.460289" z3="-0.003004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a14" x3="-5.113414" y3="-0.124932" z3="-2.386737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a15" x3="-6.175083" y3="-1.979581" z3="-2.863271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a16" x3="-5.707264" y3="-0.878732" z3="-3.349847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a17" x3="6.148884" y3="-4.501614" z3="0.943263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.194459" y3="2.230017" z3="-0.22596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="1.530698" y3="1.823476" z3="0.467188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="0.619177" y3="1.294876" z3="1.606335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="-1.887474" y3="1.599215" z3="1.13024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-2.651799" y3="1.521256" z3="0.015431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-2.134664" y3="1.602017" z3="-1.408086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.143489" y3="1.366268" z3="0.108932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-2.423023" y3="1.53688" z3="2.575576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="3.751495" y3="0.982718" z3="-0.126847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a27" x3="4.507634" y3="-0.248717" z3="-0.60529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                        <property dictRef="cml:molmass">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1511177 0.0484656 0.0480155</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.350154" y3="1.223813" z3="-1.659226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-4.67082" y3="-0.41069" z3="0.357745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a3" x3="4.340353" y3="-2.961148" z3="2.313682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.803924" y3="0.617423" z3="2.593419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-1.799883" y3="2.232737" z3="3.410461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-3.44016" y3="0.813402" z3="2.761564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="4.341542" y3="1.980253" z3="0.267858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a8" x3="4.871731" y3="0.859735" z3="-2.491904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.505356" y3="1.822782" z3="0.993333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="2.392762" y3="0.854123" z3="-0.146284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="5.101303" y3="-0.297493" z3="-1.749013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-5.892014" y3="-1.963228" z3="-1.537679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a13" x3="5.433284" y3="-2.460697" z3="-0.001821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a14" x3="-5.118947" y3="-0.11867" z3="-2.385084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a15" x3="-6.174395" y3="-1.976019" z3="-2.864986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a16" x3="-5.711821" y3="-0.871966" z3="-3.349225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a17" x3="6.147492" y3="-4.501189" z3="0.946126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.193958" y3="2.231076" z3="-0.225618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="1.53048" y3="1.824313" z3="0.466907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="0.619442" y3="1.296147" z3="1.606647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="-1.887347" y3="1.599955" z3="1.131476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-2.652303" y3="1.522567" z3="0.017054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-2.135886" y3="1.604218" z3="-1.406654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.143839" y3="1.366941" z3="0.111469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-2.422128" y3="1.536266" z3="2.577051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="3.750605" y3="0.982523" z3="-0.128206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a27" x3="4.506043" y3="-0.24962" z3="-0.605914">
                              <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">0.1511197 0.0484643 0.0480175</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                        </atomArray>
                        <bondArray/>
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                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">494.4234999999998</scalar>
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3.201588 1.542652 2.570366 3.994551 3.011930 0.000000 4.383985 8.549823 4.675818 4.027905 6.700408 7.751303 1.225372 2.618993 4.480753 1.364022 2.467767 10.181049 3.834474 9.218511 10.712658 10.166706 6.080351 3.770673 2.447795 3.593386 5.809873 6.427350 6.055795 7.907489 6.762198 0.000000 5.183139 9.228901 3.987970 4.969281 7.877853 8.695208 2.400591 2.218409 5.653916 2.428067 1.289690 10.580085 2.472562 9.789466 11.053249 10.598800 4.814473 4.989258 3.782345 4.731866 6.878618 7.400866 6.942325 8.828988 7.830670 1.522192 0.000000 5.311913 1.757156 10.448262 7.307150 6.547953 4.692485 10.095908 10.323456 5.866556 7.891168 10.366313 1.353132 10.873279 1.330597 2.195237 2.146962 12.172124 6.312474 7.467143 6.853675 4.770268 3.710069 3.936292 2.795782 5.305054 9.237337 9.784410 0.000000 5.949464 9.340573 2.559651 4.872458 7.990658 8.702969 3.376165 3.603878 6.082459 3.190329 2.383582 10.689470 1.387180 10.185023 11.268812 10.974542 3.528423 5.739418 4.455629 4.983993 7.203852 7.836238 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1511327 0.0484593 0.0480147</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.350178" y3="1.223315" z3="-1.659199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-4.670867" y3="-0.411047" z3="0.357561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a3" x3="4.34137" y3="-2.960626" z3="2.314107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.804124" y3="0.617386" z3="2.593565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-1.799941" y3="2.232348" z3="3.410474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-3.439756" y3="0.812447" z3="2.761631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="4.341527" y3="1.980517" z3="0.267539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a8" x3="4.871676" y3="0.859609" z3="-2.4921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.5053" y3="1.822374" z3="0.993319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="2.392934" y3="0.853924" z3="-0.146208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="5.10157" y3="-0.297425" z3="-1.749016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-5.893018" y3="-1.962776" z3="-1.537942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a13" x3="5.433975" y3="-2.460346" z3="-0.001571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a14" x3="-5.118747" y3="-0.118675" z3="-2.385253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a15" x3="-6.175322" y3="-1.97536" z3="-2.865257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a16" x3="-5.712068" y3="-0.87156" z3="-3.349438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a17" x3="6.148599" y3="-4.500617" z3="0.946584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.193966" y3="2.23065" z3="-0.225668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="1.530532" y3="1.824067" z3="0.46688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="0.619554" y3="1.295912" z3="1.606675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="-1.887259" y3="1.599525" z3="1.131492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-2.652268" y3="1.522218" z3="0.017096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-2.135881" y3="1.603909" z3="-1.406617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.14379" y3="1.366621" z3="0.111615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-2.421986" y3="1.535651" z3="2.577102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="3.750753" y3="0.982607" z3="-0.128312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a27" x3="4.506411" y3="-0.249461" z3="-0.605869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        <bondArray/>
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                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">494.4234999999998</scalar>
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3.201612 1.542664 2.570384 3.994569 3.011964 0.000000 4.383976 8.550092 4.675825 4.028007 6.700360 7.751501 1.225373 2.618992 4.480775 1.364022 2.467762 10.181882 3.834480 9.218042 10.713170 10.166520 6.080367 3.770643 2.447790 3.593450 5.809923 6.427387 6.055792 7.907556 6.762280 0.000000 5.183155 9.229304 3.987973 4.969417 7.877861 8.695525 2.400589 2.218412 5.653974 2.428070 1.289691 10.581128 2.472562 9.788998 11.053911 10.598641 4.814482 4.989250 3.782344 4.731960 6.878734 7.400971 6.942368 8.829146 7.830834 1.522191 0.000000 5.312064 1.757164 10.448774 7.307192 6.547954 4.692431 10.096055 10.323720 5.866593 7.891373 10.366669 1.353135 10.873677 1.330599 2.195236 2.146965 12.172630 6.312563 7.467236 6.853744 4.770292 3.710124 3.936410 2.795827 5.305042 9.237553 9.784736 0.000000 5.949507 9.341079 2.559653 4.872631 7.990736 8.703415 3.376194 3.603881 6.082564 3.190317 2.383584 10.690610 1.387181 10.184603 11.269534 10.974421 3.528434 5.739444 4.455634 4.984118 7.204045 7.836422 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9.345478 1.785867 1.783588 0.000000 7.265577 12.021517 7.309922 8.507582 11.079136 11.913918 4.689453 2.089514 8.566901 5.472910 2.589753 12.958453 4.918216 11.834185 13.091813 12.435873 6.902191 7.435384 6.628286 7.980716 9.789601 9.999140 9.083703 11.416509 10.995878 4.526677 3.787748 12.187292 4.861330 6.157993 13.746508 6.196467 1.094426 5.657274 7.875610 6.535371 7.730340 6.574510 9.343230 9.436800 11.667020 12.145363 6.667685 14.392855 14.408776 13.161849 0.000000 6.272608 10.904754 7.278224 8.213399 10.671265 11.190032 5.108819 2.089533 8.012707 5.108072 2.585084 11.562653 4.934459 10.471892 11.594361 10.955130 6.938202 6.856045 6.317890 7.606154 9.082311 9.093826 8.050875 10.421750 10.391266 4.560746 3.781621 10.879037 4.848998 6.118526 12.377923 6.198643 1.094462 5.023649 7.819526 6.532974 7.239988 6.533738 8.361097 8.234283 10.590886 11.252059 6.602219 13.096388 12.969315 11.823717 1.789622 0.000000 6.261049 11.210014 8.122016 8.289439 10.490918 11.269733 4.656802 2.015836 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1511429 0.0484546 0.0480108</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.350153" y3="1.223122" z3="-1.659243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-4.670969" y3="-0.411025" z3="0.357572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a3" x3="4.34149" y3="-2.960661" z3="2.314031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.804101" y3="0.617249" z3="2.593508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-1.799931" y3="2.232324" z3="3.410391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-3.43989" y3="0.812592" z3="2.761552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="4.341512" y3="1.980559" z3="0.267549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a8" x3="4.871922" y3="0.859775" z3="-2.49201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.505312" y3="1.822247" z3="0.993253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="2.392985" y3="0.853857" z3="-0.146233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="5.101797" y3="-0.297282" z3="-1.748961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-5.893376" y3="-1.962756" z3="-1.537783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a13" x3="5.434081" y3="-2.460317" z3="-0.001639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a14" x3="-5.118716" y3="-0.118911" z3="-2.385289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a15" x3="-6.175631" y3="-1.97545" z3="-2.865103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a16" x3="-5.712148" y3="-0.871794" z3="-3.349403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a17" x3="6.148712" y3="-4.500613" z3="0.946463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.193968" y3="2.230503" z3="-0.225732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="1.530523" y3="1.823947" z3="0.466844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="0.619535" y3="1.295777" z3="1.606619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="-1.887279" y3="1.599464" z3="1.131415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-2.652271" y3="1.522133" z3="0.017007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-2.135857" y3="1.603743" z3="-1.406702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.143806" y3="1.366605" z3="0.111491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-2.422038" y3="1.535679" z3="2.577021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="3.750799" y3="0.982614" z3="-0.128307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a27" x3="4.506531" y3="-0.249405" z3="-0.605864">
                              <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">0.1511441 0.0484542 0.0480104</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                        </atomArray>
                        <bondArray/>
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                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">494.4234999999998</scalar>
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3.201626 1.542663 2.570383 3.994571 3.011969 0.000000 4.383993 8.550130 4.675829 4.028002 6.700338 7.751549 1.225373 2.618991 4.480776 1.364024 2.467763 10.181960 3.834486 9.218197 10.713283 10.166677 6.080375 3.770645 2.447789 3.593447 5.809936 6.427403 6.055807 7.907577 6.762295 0.000000 5.183179 9.229364 3.987974 4.969409 7.877846 8.695595 2.400590 2.218409 5.653979 2.428072 1.289691 10.581240 2.472562 9.789193 11.054064 10.598843 4.814483 4.989255 3.782343 4.731956 6.878757 7.400999 6.942394 8.829186 7.830863 1.522191 0.000000 5.312108 1.757164 10.448762 7.307237 6.547969 4.692436 10.096122 10.323900 5.866612 7.891453 10.366828 1.353133 10.873708 1.330600 2.195234 2.146965 12.172600 6.312589 7.467278 6.853778 4.770307 3.710134 3.936423 2.795819 5.305054 9.237641 9.784856 0.000000 5.949477 9.341089 2.559653 4.872597 7.990699 8.703457 3.376220 3.603877 6.082534 3.190296 2.383582 10.690665 1.387181 10.184743 11.269630 10.974566 3.528435 5.739415 4.455610 4.984085 7.204029 7.836405 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1511440 0.0484543 0.0480104</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.350159" y3="1.223139" z3="-1.659242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-4.670974" y3="-0.41102" z3="0.357574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a3" x3="4.341462" y3="-2.960641" z3="2.314039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.804111" y3="0.617244" z3="2.593502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-1.799902" y3="2.232308" z3="3.410404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-3.439894" y3="0.812609" z3="2.761571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="4.341507" y3="1.980584" z3="0.26752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a8" x3="4.871931" y3="0.859765" z3="-2.492022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.505312" y3="1.822245" z3="0.993258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="2.392982" y3="0.85387" z3="-0.146244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="5.1018" y3="-0.297283" z3="-1.748957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-5.893348" y3="-1.962756" z3="-1.537794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a13" x3="5.43405" y3="-2.460317" z3="-0.001636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a14" x3="-5.118766" y3="-0.118867" z3="-2.385276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a15" x3="-6.175633" y3="-1.975428" z3="-2.865109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a16" x3="-5.712191" y3="-0.871749" z3="-3.349395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a17" x3="6.148657" y3="-4.500623" z3="0.946468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.193962" y3="2.230513" z3="-0.225726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="1.53052" y3="1.823956" z3="0.466841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="0.619539" y3="1.295779" z3="1.606617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="-1.887279" y3="1.59946" z3="1.131428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-2.652274" y3="1.522131" z3="0.017022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-2.135866" y3="1.603742" z3="-1.40669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.143809" y3="1.366612" z3="0.111505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-2.422029" y3="1.535679" z3="2.577036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="3.750797" y3="0.98263" z3="-0.128318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a27" x3="4.506531" y3="-0.249394" z3="-0.605863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
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                        <bondArray/>
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                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">494.4234999999998</scalar>
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3.201628 1.542662 2.570382 3.994571 3.011970 0.000000 4.383994 8.550137 4.675830 4.028000 6.700335 7.751555 1.225372 2.618993 4.480776 1.364024 2.467763 10.181953 3.834485 9.218227 10.713287 10.166700 6.080375 3.770646 2.447790 3.593446 5.809938 6.427404 6.055808 7.907579 6.762297 0.000000 5.183181 9.229371 3.987974 4.969401 7.877841 8.695599 2.400590 2.218410 5.653977 2.428071 1.289691 10.581233 2.472562 9.789228 11.054070 10.598871 4.814484 4.989257 3.782342 4.731951 6.878758 7.401000 6.942394 8.829188 7.830863 1.522191 0.000000 5.312113 1.757163 10.448757 7.307239 6.547975 4.692443 10.096129 10.323929 5.866615 7.891461 10.366848 1.353133 10.873722 1.330600 2.195234 2.146965 12.172612 6.312592 7.467284 6.853781 4.770310 3.710135 3.936419 2.795820 5.305059 9.237650 9.784866 0.000000 5.949475 9.341092 2.559653 4.872582 7.990687 8.703457 3.376223 3.603877 6.082526 3.190294 2.383582 10.690653 1.387181 10.184774 11.269632 10.974591 3.528436 5.739412 4.455605 4.984074 7.204023 7.836400 7.584695 9.186831 7.950525 2.559798 1.466710 10.000771 0.000000 5.981033 8.761025 1.740681 3.925208 7.095387 7.833293 3.685763 4.721163 5.561474 3.248798 3.650230 10.316068 2.340927 9.961367 11.041996 10.831598 3.789451 5.548848 4.215488 4.327652 6.603966 7.399154 7.414289 8.688293 7.123594 2.954142 2.504844 9.619704 1.371752 0.000000 7.379446 3.263383 11.025402 8.617191 8.041413 5.898442 11.789617 11.956579 7.739110 9.525056 11.757183 1.456203 11.741917 3.601307 2.457458 3.511669 12.608370 8.369708 9.277612 8.466268 6.649064 5.882959 6.281642 4.976606 6.818712 10.823586 11.141650 2.547599 11.065200 10.573117 0.000000 7.797260 10.507062 1.779243 6.297918 9.444311 9.941430 5.487233 5.465398 7.855688 5.288973 4.087113 11.642541 1.303533 11.494964 12.259777 12.165038 1.364486 7.726575 6.485708 6.705343 8.815166 9.459754 9.321798 10.679930 9.370237 4.767051 3.587141 11.156340 2.214681 2.452439 11.783238 0.000000 6.272419 11.072654 7.213738 7.920662 10.363364 11.096599 4.369005 1.430551 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9.345324 1.785869 1.783588 0.000000 7.265701 12.021668 7.309922 8.507589 11.079150 11.914035 4.689433 2.089514 8.566960 5.472939 2.589753 12.958668 4.918222 11.834536 13.092100 12.436240 6.902198 7.435456 6.628323 7.980744 9.789686 9.999250 9.083830 11.416631 10.995949 4.526682 3.787749 12.187527 4.861332 6.157995 13.746624 6.196470 1.094426 5.657330 7.875607 6.535362 7.730412 6.574540 9.343355 9.436947 11.667141 12.145468 6.667690 14.393047 14.408822 13.161883 0.000000 6.272734 10.904934 7.278204 8.213422 10.671309 11.190181 5.108788 2.089533 8.012777 5.108095 2.585077 11.562898 4.934422 10.472274 11.594678 10.955529 6.938159 6.856118 6.317926 7.606191 9.082415 9.093955 8.051011 10.421897 10.391366 4.560741 3.781613 10.879302 4.848980 6.118516 12.378070 6.198606 1.094462 5.023712 7.819464 6.532920 7.240054 6.533762 8.361223 8.234443 10.591028 11.252191 6.602223 13.096606 12.969387 11.823788 1.789622 0.000000 6.261200 11.210190 8.122011 8.289473 10.490964 11.269871 4.656768 2.015836 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1511442 0.0484542 0.0480104</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.350171" y3="1.223154" z3="-1.65924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-4.670967" y3="-0.411019" z3="0.357576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a3" x3="4.341438" y3="-2.960626" z3="2.314053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.804123" y3="0.617259" z3="2.593501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-1.799897" y3="2.232314" z3="3.410415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-3.439872" y3="0.812593" z3="2.761588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="4.341506" y3="1.980585" z3="0.267499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a8" x3="4.87192" y3="0.859743" z3="-2.492036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.50531" y3="1.822254" z3="0.993262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="2.392975" y3="0.853878" z3="-0.146254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="5.101785" y3="-0.297301" z3="-1.748963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-5.893313" y3="-1.962752" z3="-1.53781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a13" x3="5.434025" y3="-2.460324" z3="-0.001627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a14" x3="-5.118832" y3="-0.118804" z3="-2.385256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a15" x3="-6.175631" y3="-1.975396" z3="-2.865119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a16" x3="-5.712247" y3="-0.871683" z3="-3.349382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a17" x3="6.148624" y3="-4.500626" z3="0.946489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.193957" y3="2.230525" z3="-0.225725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="1.530519" y3="1.823968" z3="0.466834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="0.619544" y3="1.295792" z3="1.606617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="-1.887277" y3="1.599466" z3="1.131439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-2.652277" y3="1.52214" z3="0.017037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-2.135877" y3="1.603756" z3="-1.406678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.143811" y3="1.366618" z3="0.111528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-2.422019" y3="1.535678" z3="2.577049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="3.750791" y3="0.982632" z3="-0.128331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a27" x3="4.506518" y3="-0.2494" z3="-0.605868">
                              <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">0.1511435 0.0484545 0.0480107</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                        <bondArray/>
                        <formula concise="C16H16N9O5S3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">494.4234999999998</scalar>
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3.201628 1.542662 2.570382 3.994571 3.011969 0.000000 4.383996 8.550133 4.675831 4.027996 6.700334 7.751550 1.225372 2.618993 4.480775 1.364025 2.467764 10.181936 3.834485 9.218254 10.713282 10.166719 6.080376 3.770648 2.447790 3.593444 5.809937 6.427404 6.055809 7.907579 6.762294 0.000000 5.183185 9.229365 3.987974 4.969392 7.877836 8.695590 2.400590 2.218410 5.653975 2.428071 1.289691 10.581212 2.472562 9.789259 11.054065 10.598895 4.814484 4.989259 3.782342 4.731946 6.878755 7.401000 6.942397 8.829187 7.830857 1.522191 0.000000 5.312111 1.757163 10.448750 7.307245 6.547977 4.692446 10.096131 10.323936 5.866617 7.891462 10.366853 1.353133 10.873721 1.330600 2.195234 2.146965 12.172608 6.312592 7.467285 6.853785 4.770312 3.710134 3.936415 2.795820 5.305062 9.237652 9.784868 0.000000 5.949477 9.341080 2.559653 4.872567 7.990675 8.703440 3.376223 3.603877 6.082518 3.190293 2.383582 10.690629 1.387181 10.184804 11.269625 10.974613 3.528436 5.739410 4.455602 4.984065 7.204014 7.836394 7.584693 9.186824 7.950512 2.559798 1.466710 10.000769 0.000000 5.981030 8.761010 1.740681 3.925190 7.095369 7.833270 3.685764 4.721164 5.561461 3.248796 3.650230 10.316043 2.340927 9.961390 11.041988 10.831616 3.789452 5.548841 4.215482 4.327639 6.603952 7.399143 7.414282 8.688280 7.123575 2.954143 2.504845 9.619699 1.371752 0.000000 7.379411 3.263382 11.025339 8.617167 8.041410 5.898444 11.789577 11.956533 7.739089 9.525015 11.757130 1.456203 11.741854 3.601307 2.457459 3.511669 12.608300 8.369681 9.277581 8.466242 6.649050 5.882947 6.281620 4.976609 6.818708 10.823542 11.141597 2.547599 11.065142 10.573060 0.000000 7.797261 10.507046 1.779243 6.297900 9.444292 9.941405 5.487233 5.465398 7.855677 5.288973 4.087113 11.642513 1.303533 11.494994 12.259770 12.165062 1.364486 7.726571 6.485703 6.705330 8.815152 9.459744 9.321794 10.679919 9.370218 4.767051 3.587141 11.156336 2.214681 2.452439 11.783172 0.000000 6.272433 11.072657 7.213738 7.920661 10.363371 11.096602 4.369005 1.430551 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1511441 0.0484543 0.0480105</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.350164" y3="1.223145" z3="-1.659242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-4.670973" y3="-0.411021" z3="0.357574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a3" x3="4.341452" y3="-2.960632" z3="2.314046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.804121" y3="0.617245" z3="2.593498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-1.799897" y3="2.232305" z3="3.41041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-3.439883" y3="0.812598" z3="2.76158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="4.341508" y3="1.980586" z3="0.267511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a8" x3="4.871927" y3="0.859755" z3="-2.492029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.50531" y3="1.822244" z3="0.993259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="2.392981" y3="0.853876" z3="-0.146252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="5.101795" y3="-0.29729" z3="-1.74896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-5.893336" y3="-1.962752" z3="-1.537802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a13" x3="5.434041" y3="-2.460318" z3="-0.001631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a14" x3="-5.118795" y3="-0.118838" z3="-2.385268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a15" x3="-6.175636" y3="-1.97541" z3="-2.865115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a16" x3="-5.712217" y3="-0.871717" z3="-3.34939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a17" x3="6.148645" y3="-4.500621" z3="0.94648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.193959" y3="2.230517" z3="-0.225725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="1.530521" y3="1.823961" z3="0.466837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="0.619544" y3="1.295782" z3="1.606616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="-1.887277" y3="1.599458" z3="1.131433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-2.652274" y3="1.52213" z3="0.01703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-2.13587" y3="1.603742" z3="-1.406684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.143809" y3="1.366612" z3="0.111516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-2.422023" y3="1.535674" z3="2.577042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="3.750796" y3="0.982633" z3="-0.128325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a27" x3="4.506527" y3="-0.249395" z3="-0.605865">
                              <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">0.1511438 0.0484544 0.0480106</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                        <bondArray/>
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                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">494.4234999999998</scalar>
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1511438 0.0484544 0.0480106</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.350166" y3="1.223146" z3="-1.659242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-4.670973" y3="-0.411021" z3="0.357574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a3" x3="4.341451" y3="-2.96063" z3="2.314048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.804123" y3="0.617247" z3="2.593498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-1.799896" y3="2.232305" z3="3.410411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-3.439881" y3="0.812596" z3="2.761582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="4.341507" y3="1.980586" z3="0.267509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a8" x3="4.871925" y3="0.859753" z3="-2.492031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.50531" y3="1.822244" z3="0.99326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="2.39298" y3="0.853877" z3="-0.146254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="5.101794" y3="-0.297292" z3="-1.74896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-5.893333" y3="-1.962751" z3="-1.537804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a13" x3="5.43404" y3="-2.460318" z3="-0.00163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a14" x3="-5.118798" y3="-0.118834" z3="-2.385266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a15" x3="-6.175634" y3="-1.975408" z3="-2.865117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a16" x3="-5.712218" y3="-0.871712" z3="-3.34939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a17" x3="6.148644" y3="-4.500621" z3="0.946482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.193958" y3="2.230518" z3="-0.225725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="1.530521" y3="1.823962" z3="0.466835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="0.619545" y3="1.295782" z3="1.606615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="-1.887277" y3="1.599457" z3="1.131435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-2.652275" y3="1.522131" z3="0.017032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-2.135872" y3="1.603743" z3="-1.406683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.143809" y3="1.366613" z3="0.111519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-2.422021" y3="1.535673" z3="2.577044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="3.750795" y3="0.982633" z3="-0.128327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a27" x3="4.506526" y3="-0.249395" z3="-0.605866">
                              <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">0.1511438 0.0484544 0.0480106</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                        <bondArray/>
                        <formula concise="C16H16N9O5S3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">494.4234999999998</scalar>
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3.201628 1.542662 2.570382 3.994571 3.011969 0.000000 4.383996 8.550133 4.675830 4.027994 6.700332 7.751551 1.225372 2.618993 4.480775 1.364024 2.467763 10.181940 3.834485 9.218245 10.713282 10.166713 6.080375 3.770648 2.447790 3.593443 5.809936 6.427403 6.055809 7.907578 6.762294 0.000000 5.183184 9.229365 3.987974 4.969392 7.877835 8.695592 2.400590 2.218410 5.653974 2.428071 1.289691 10.581215 2.472562 9.789247 11.054064 10.598885 4.814484 4.989259 3.782342 4.731946 6.878754 7.400998 6.942395 8.829186 7.830857 1.522191 0.000000 5.312114 1.757163 10.448736 7.307241 6.547974 4.692441 10.096130 10.323938 5.866616 7.891461 10.366851 1.353133 10.873714 1.330600 2.195235 2.146965 12.172597 6.312593 7.467284 6.853782 4.770310 3.710135 3.936418 2.795820 5.305058 9.237650 9.784865 0.000000 5.949474 9.341078 2.559653 4.872568 7.990675 8.703442 3.376223 3.603877 6.082518 3.190294 2.383582 10.690628 1.387181 10.184787 11.269618 10.974598 3.528436 5.739410 4.455602 4.984065 7.204014 7.836392 7.584690 9.186821 7.950512 2.559798 1.466710 10.000762 0.000000 5.981025 8.761004 1.740681 3.925190 7.095369 7.833271 3.685763 4.721164 5.561460 3.248796 3.650230 10.316037 2.340927 9.961370 11.041976 10.831597 3.789451 5.548840 4.215483 4.327639 6.603950 7.399139 7.414277 8.688276 7.123575 2.954142 2.504845 9.619688 1.371752 0.000000 7.379425 3.263382 11.025340 8.617171 8.041406 5.898437 11.789588 11.956553 7.739094 9.525027 11.757147 1.456203 11.741866 3.601307 2.457459 3.511669 12.608309 8.369691 9.277590 8.466248 6.649052 5.882951 6.281629 4.976608 6.818704 10.823555 11.141611 2.547599 11.065152 10.573064 0.000000 7.797257 10.507042 1.779243 6.297902 9.444293 9.941408 5.487233 5.465398 7.855677 5.288973 4.087113 11.642509 1.303533 11.494972 12.259758 12.165041 1.364486 7.726570 6.485704 6.705331 8.815152 9.459742 9.321790 10.679916 9.370219 4.767050 3.587141 11.156326 2.214681 2.452439 11.783180 0.000000 6.272434 11.072662 7.213739 7.920660 10.363369 11.096605 4.369005 1.430551 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9.345262 1.785869 1.783588 0.000000 7.265714 12.021674 7.309924 8.507585 11.079153 11.914038 4.689432 2.089514 8.566965 5.472941 2.589755 12.958665 4.918224 11.834571 13.092109 12.436271 6.902200 7.435467 6.628327 7.980745 9.789693 9.999260 9.083844 11.416642 10.995953 4.526683 3.787750 12.187539 4.861334 6.157997 13.746599 6.196471 1.094426 5.657333 7.875609 6.535364 7.730427 6.574542 9.343374 9.436962 11.667155 12.145478 6.667692 14.393026 14.408793 13.161841 0.000000 6.272750 10.904944 7.278204 8.213422 10.671315 11.190188 5.108788 2.089533 8.012786 5.108097 2.585076 11.562898 4.934421 10.472314 11.594689 10.955563 6.938158 6.856131 6.317932 7.606195 9.082426 9.093969 8.051029 10.421913 10.391374 4.560742 3.781612 10.879318 4.848979 6.118516 12.378047 6.198605 1.094462 5.023717 7.819463 6.532919 7.240072 6.533766 8.361245 8.234460 10.591047 11.252205 6.602223 13.096588 12.969361 11.823748 1.789622 0.000000 6.261215 11.210201 8.122011 8.289473 10.490973 11.269880 4.656769 2.015836 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1511441 0.0484543 0.0480105</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.350174" y3="1.223156" z3="-1.659241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-4.670969" y3="-0.411019" z3="0.357575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a3" x3="4.341441" y3="-2.96062" z3="2.314058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.804128" y3="0.617257" z3="2.593499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-1.799894" y3="2.232307" z3="3.410418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-3.439868" y3="0.812586" z3="2.761591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="4.341506" y3="1.980585" z3="0.267496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a8" x3="4.871917" y3="0.859737" z3="-2.49204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.505309" y3="1.822251" z3="0.993262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="2.392974" y3="0.85388" z3="-0.146259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="5.101782" y3="-0.297305" z3="-1.748965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-5.893312" y3="-1.962748" z3="-1.537814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a13" x3="5.434026" y3="-2.460323" z3="-0.001624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a14" x3="-5.118846" y3="-0.118791" z3="-2.385252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a15" x3="-6.175636" y3="-1.975386" z3="-2.865122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a16" x3="-5.712261" y3="-0.871667" z3="-3.349381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a17" x3="6.148627" y3="-4.500622" z3="0.946497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.193955" y3="2.230525" z3="-0.225725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="1.53052" y3="1.823969" z3="0.466832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="0.619547" y3="1.295791" z3="1.606616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="-1.887275" y3="1.599463" z3="1.131441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-2.652278" y3="1.522139" z3="0.01704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-2.135879" y3="1.603755" z3="-1.406675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.143811" y3="1.366618" z3="0.111533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-2.422016" y3="1.535671" z3="2.577052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="3.750791" y3="0.982632" z3="-0.128334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a27" x3="4.506517" y3="-0.249401" z3="-0.605869">
                              <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">0.1511436 0.0484545 0.0480107</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                        </atomArray>
                        <bondArray/>
                        <formula concise="C16H16N9O5S3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">494.4234999999998</scalar>
                        </property>
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1511438 0.0484544 0.0480106</array>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="S" id="a1" x3="-0.350164" y3="1.223146" z3="-1.659243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a2" x3="-4.670973" y3="-0.411021" z3="0.357575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="S" id="a3" x3="4.34145" y3="-2.960632" z3="2.314045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="0.804123" y3="0.617246" z3="2.593497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="-1.799895" y3="2.232303" z3="3.41041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-3.439882" y3="0.812597" z3="2.76158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="4.341508" y3="1.980586" z3="0.267512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a8" x3="4.871927" y3="0.859755" z3="-2.492029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a9" x3="-0.505309" y3="1.822243" z3="0.993259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a10" x3="2.392981" y3="0.853878" z3="-0.146254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a11" x3="5.101796" y3="-0.29729" z3="-1.74896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a12" x3="-5.893336" y3="-1.962752" z3="-1.537802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a13" x3="5.434041" y3="-2.460318" z3="-0.001631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a14" x3="-5.118792" y3="-0.11884" z3="-2.385268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a15" x3="-6.175634" y3="-1.975411" z3="-2.865115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a16" x3="-5.712214" y3="-0.871719" z3="-3.34939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a17" x3="6.148643" y3="-4.500621" z3="0.94648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="0.193959" y3="2.230518" z3="-0.225726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="1.530521" y3="1.823963" z3="0.466835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="0.619545" y3="1.295782" z3="1.606614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="-1.887276" y3="1.599456" z3="1.131433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="-2.652274" y3="1.522129" z3="0.01703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="-2.135871" y3="1.603742" z3="-1.406684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="-4.143809" y3="1.366612" z3="0.111517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="-2.422022" y3="1.535672" z3="2.577043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="3.750796" y3="0.982633" z3="-0.128326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a27" x3="4.506527" y3="-0.249395" z3="-0.605865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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9.345168 1.785869 1.783588 0.000000 7.265715 12.021651 7.309921 8.507580 11.079160 11.914022 4.689437 2.089514 8.566966 5.472940 2.589753 12.958606 4.918219 11.834600 13.092070 12.436282 6.902194 7.435472 6.628330 7.980744 9.789691 9.999260 9.083846 11.416640 10.995949 4.526684 3.787749 12.187521 4.861331 6.157995 13.746490 6.196466 1.094426 5.657329 7.875603 6.535358 7.730440 6.574548 9.343382 9.436960 11.667160 12.145479 6.667691 14.392949 14.408655 13.161693 0.000000 6.272748 10.904914 7.278206 8.213415 10.671316 11.190166 5.108791 2.089533 8.012782 5.108094 2.585078 11.562831 4.934425 10.472340 11.594644 10.955571 6.938162 6.856133 6.317932 7.606191 9.082420 9.093964 8.051028 10.421905 10.391364 4.560742 3.781613 10.879294 4.848981 6.118517 12.377929 6.198608 1.094462 5.023711 7.819467 6.532923 7.240080 6.533768 8.361250 8.234455 10.591047 11.252200 6.602223 13.096500 12.969212 11.823592 1.789622 0.000000 6.261217 11.210184 8.122011 8.289472 10.490984 11.269873 4.656771 2.015836 7.855461 5.129137 3.219149 12.104857 5.955484 10.760224 12.145930 11.361789 8.137903 6.555141 6.071831 7.539411 9.010032 9.055453 7.988625 10.435550 10.339848 4.489526 4.227554 11.263420 5.568051 6.730634 13.038090 7.257757 1.091002 5.362473 9.059246 7.851083 6.682672 6.030962 8.091793 8.342057 10.557224 11.187468 7.011920 13.675642 13.698856 12.574906 1.788596 1.788821 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1511438 0.0484544 0.0480106</array>
                  </module>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="49">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="49">16 16 16 8 8 8 8 8 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000007142 -0.007602768 -0.017856786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009702586 -0.020203250 0.001934892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024819202 0.002383364 0.020873091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000297791 -0.002336418 0.003248019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003351327 -0.057815268 -0.030615534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012789691 -0.040516534 0.007281941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007967883 0.012970881 0.004804140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010079607 -0.003336725 0.000025606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013802068 0.023662681 -0.020222409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010019424 -0.027796501 0.017388358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003806511 -0.001771240 0.009343676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004679404 -0.002216581 -0.003701591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001835849 -0.004335544 0.004949793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021482954 -0.000231057 0.000438059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001822088 0.039852501 -0.004184824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004415876 -0.016877178 0.002088394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001483591 -0.006992210 0.000442736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022571938 -0.019155943 -0.002289151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041122174 0.004450846 -0.005344236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022596351 0.002926069 0.008307727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030434898 -0.024186395 -0.010473270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020875890 -0.008911949 -0.006752394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004355482 0.008211405 0.031099417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028713016 0.018321563 0.010124415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006539412 0.111301422 0.058294636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013381240 -0.006097272 -0.013822990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009682812 -0.003170236 -0.018632322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009240343 -0.009496117 -0.001000465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003072873 -0.002999166 0.006026138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008009902 0.034570880 -0.013763945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005448784 -0.008720373 0.003253231</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020941415 -0.001165222 -0.023316236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007336993 -0.002143807 -0.003014196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003852134 -0.000919532 -0.000320898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005581877 -0.000258222 0.003613091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003696820 -0.000115256 -0.004856534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005230868 0.002793889 0.008010278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022591877 0.030121712 0.012093479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003629202 -0.006452606 -0.022298432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002415122 0.006597656 -0.018355413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017078996 0.004089631 0.007315608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017496678 0.000646057 -0.008241349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009287687 -0.018393884 0.007670239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001264473 -0.002187583 0.001582532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000259729 0.001502352 -0.000372146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000162080 -0.000516979 -0.000452508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005084195 0.000393371 -0.000055859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001257236 -0.000199091 -0.002228209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003708913 0.002324626 0.001962199</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.111301422</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017429926</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">-2682.84797846</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT65877.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-13T13:48:27.000</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="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">S S S O O O O O N N N N N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">0.084461 0.201650 0.257959 -0.514850 -0.708153 -0.569977 -0.528841 -0.399594 -0.469626 -0.543008 -0.223236 -0.287169 -0.508288 -0.370198 -0.089500 -0.149112 -0.655682 -0.097659 -0.030294 0.607626 0.341711 -0.060443 -0.384758 -0.364293 0.418047 0.556001 0.169908 0.325907 0.295628 -0.338678 -0.191313 0.294210 -0.062510 0.310774 0.309116 0.306349 0.193707 0.156758 0.176557 0.167902 0.168878 0.175234 0.148654 0.171371 0.169978 0.165444 0.119086 0.124759 0.129511</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="127">-19.13883 -19.07125 -19.06769 -14.44000 -14.40631 -14.39608 -14.39556 -14.38590 -14.38353 -14.36418 -14.36123 -14.33053 -10.31402 -10.30386 -10.29622 -10.28945 -10.26603 -10.25978 -10.25271 -10.24682 -10.24141 -10.24014 -10.23227 -10.22510 -10.22437 -10.22381 -10.22351 -10.20665 -7.98004 -7.96451 -7.94539 -5.94418 -5.94065 -5.93652 -5.92996 -5.92541 -5.91955 -5.91015 -5.90731 -5.89995 -1.13727 -1.09669 -1.06028 -1.05327 -1.00501 -0.98674 -0.98653 -0.95346 -0.94376 -0.91606 -0.91528 -0.89917 -0.88146 -0.83891 -0.80452 -0.80050 -0.78924 -0.75644 -0.75160 -0.72958 -0.69737 -0.68542 -0.68090 -0.65951 -0.63937 -0.62170 -0.61052 -0.60751 -0.60066 -0.59098 -0.56649 -0.55479 -0.54197 -0.52315 -0.51805 -0.51162 -0.50955 -0.50189 -0.49836 -0.48377 -0.48116 -0.47478 -0.46828 -0.45691 -0.45363 -0.45239 -0.43688 -0.43400 -0.43392 -0.43114 -0.42971 -0.42611 -0.42097 -0.41132 -0.40724 -0.40321 -0.39814 -0.39308 -0.38399 -0.38221 -0.38067 -0.37784 -0.37260 -0.36994 -0.36335 -0.35490 -0.33860 -0.33425 -0.32763 -0.31066 -0.30946 -0.30538 -0.30277 -0.29710 -0.29363 -0.29300 -0.28416 -0.26601 -0.25983 -0.25595 -0.24358 -0.24270 -0.22828 -0.22470 -0.21862 -0.21322 -0.21046</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="455">-0.04890 -0.03295 -0.01397 -0.00799 0.00322 0.01166 0.01319 0.01870 0.02756 0.04058 0.06208 0.06711 0.07629 0.08659 0.09385 0.10146 0.10919 0.11340 0.11604 0.11986 0.12469 0.12828 0.12912 0.13572 0.14024 0.14739 0.15103 0.15517 0.15750 0.16002 0.16229 0.16520 0.17701 0.18107 0.18556 0.19071 0.20666 0.21953 0.22100 0.22651 0.23252 0.23715 0.24978 0.26064 0.26711 0.26995 0.28054 0.28696 0.29984 0.30849 0.31560 0.32774 0.33237 0.34315 0.34920 0.35505 0.35635 0.36079 0.36847 0.37410 0.37800 0.37966 0.38417 0.38855 0.39820 0.40761 0.41350 0.42063 0.43386 0.44130 0.45387 0.47273 0.47991 0.49738 0.50280 0.51010 0.51298 0.51713 0.52007 0.52943 0.53758 0.54019 0.54751 0.54839 0.55275 0.55547 0.56003 0.56301 0.56588 0.57641 0.58147 0.58561 0.58747 0.59356 0.59718 0.60593 0.61630 0.61981 0.63228 0.63586 0.64119 0.64454 0.64682 0.65128 0.65855 0.66353 0.67281 0.67700 0.67993 0.68912 0.69282 0.69415 0.69710 0.70542 0.72265 0.72409 0.72741 0.73695 0.74740 0.74936 0.75876 0.76113 0.76368 0.76662 0.76844 0.77631 0.78154 0.78517 0.79763 0.79946 0.80092 0.81077 0.81368 0.82086 0.82339 0.82959 0.83593 0.83679 0.84335 0.84539 0.84958 0.84990 0.85116 0.85878 0.86098 0.86252 0.86648 0.87445 0.87666 0.88686 0.89668 0.89975 0.90346 0.90733 0.90960 0.91540 0.91851 0.92385 0.92583 0.93237 0.93311 0.93447 0.93727 0.95559 0.95637 0.96477 0.96863 0.97815 0.98550 0.99910 1.00012 1.00430 1.01085 1.01376 1.01559 1.02869 1.03368 1.04071 1.04921 1.05275 1.05907 1.06998 1.07423 1.08845 1.09574 1.09951 1.11092 1.11658 1.13411 1.14402 1.14795 1.16532 1.17857 1.18287 1.19678 1.20931 1.21357 1.21755 1.22667 1.24495 1.25664 1.26050 1.27245 1.27912 1.28366 1.30243 1.30701 1.31630 1.33289 1.34626 1.34788 1.37039 1.37722 1.38441 1.38955 1.39981 1.40808 1.41274 1.41488 1.42183 1.42970 1.43981 1.47072 1.47516 1.48840 1.49883 1.51420 1.51702 1.52597 1.53553 1.54530 1.54813 1.56833 1.58437 1.59581 1.59968 1.61335 1.61650 1.62649 1.63809 1.64508 1.65735 1.66716 1.67527 1.68704 1.68831 1.70841 1.72265 1.72994 1.73181 1.74665 1.74902 1.75419 1.76089 1.77376 1.77940 1.79010 1.80339 1.81191 1.81898 1.82991 1.83880 1.84409 1.85840 1.86706 1.86901 1.87998 1.89436 1.89827 1.90552 1.91336 1.91975 1.92417 1.92990 1.93617 1.93808 1.94286 1.95001 1.95928 1.97203 1.97474 1.98169 1.98948 1.99260 2.00240 2.01147 2.01637 2.01948 2.02658 2.03868 2.04567 2.04850 2.05615 2.06713 2.07018 2.07296 2.07709 2.08460 2.09222 2.09841 2.10487 2.12701 2.13323 2.13959 2.15116 2.15895 2.16252 2.17575 2.18181 2.18587 2.19776 2.20106 2.20551 2.21900 2.22033 2.23238 2.24536 2.24704 2.25786 2.26771 2.27998 2.29128 2.31871 2.32046 2.32656 2.33647 2.33969 2.34248 2.35316 2.37131 2.38053 2.38613 2.39489 2.40016 2.41187 2.42459 2.43175 2.43222 2.44345 2.44503 2.47298 2.47861 2.48508 2.50447 2.52001 2.52699 2.54167 2.54472 2.54732 2.55393 2.55599 2.56838 2.57924 2.58022 2.59917 2.60178 2.60384 2.61231 2.61591 2.62177 2.62501 2.63208 2.65198 2.66024 2.66489 2.67605 2.68831 2.69442 2.71655 2.71796 2.72280 2.74003 2.74996 2.75466 2.75715 2.77112 2.79061 2.80281 2.81693 2.83660 2.84370 2.85460 2.86007 2.87624 2.88169 2.88708 2.90260 2.91975 2.93039 2.94594 2.95413 2.96537 2.97896 2.98691 3.00814 3.01807 3.02880 3.03964 3.07636 3.09349 3.12520 3.13261 3.13912 3.18382 3.21223 3.22414 3.25070 3.27118 3.29691 3.31161 3.31266 3.35511 3.39906 3.40599 3.41479 3.42657 3.44567 3.44950 3.45965 3.47656 3.50469 3.51776 3.52080 3.69872 3.83843 3.87990 3.92580 3.94433 3.96325 4.00446 4.01917 4.03557 4.05108 4.11600 4.11900 4.13546 4.17054 4.17696 4.22293 4.25494 4.28122 4.29346 4.31425 4.38086 4.39846 4.41838 4.45099 4.48170 4.48909 4.50644 4.52186 4.60504 4.66368 4.71522 4.95339</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">S S S O O O O O N N N N N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">0.070628 0.170438 0.233072 -0.511433 -0.630382 -0.622711 -0.528023 -0.397895 -0.488742 -0.492623 -0.228048 -0.296698 -0.520806 -0.379497 -0.089229 -0.130831 -0.626264 -0.068165 -0.065611 0.599845 0.216349 0.054402 -0.403387 -0.373603 0.490554 0.549234 0.181420 0.312937 0.315292 -0.363834 -0.189671 0.292270 -0.062708 0.304470 0.308980 0.304260 0.171175 0.178011 0.168184 0.169666 0.162553 0.170712 0.159605 0.169281 0.167713 0.170310 0.123170 0.122579 0.133052</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                  </module>
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                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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>
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                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="116">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="116">23 23 23 18 18 18 28 28 28 24 24 32 32 30 30 33 11 11 11 20 20 20 21 21 21 18 18 21 21 18 18 20 20 26 26 26 34 34 34 19 19 34 34 8 8 28 31 15 15 31 31 15 15 15 28 28 28 32 32 29 29 28 16 16 12 35 35 36 36 1 1 1 9 9 9 37 37 37 10 10 18 18 38 38 9 9 25 25 9 9 22 22 21 21 21 24 24 24 21 21 21 23 23 23 7 7 10 10 11 11 26 26 13 13 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="116">1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 15 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 26 26 26 26 27 27 27 27 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="116">18 18 18 23 23 23 24 24 24 28 28 30 30 32 32 11 33 33 33 18 18 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 26 26 26 26 27 27 15 15 28 28 28 28 31 31 31 31 31 31 29 29 32 32 16 28 28 16 32 32 32 32 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 25 25 25 25 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 27 29 29 29 29 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="116">9 19 37 22 39 40 22 41 42 12 14 29 43 13 17 27 47 48 49 1 19 37 1 19 37 4 19 4 19 22 25 22 25 18 20 38 18 20 38 7 27 7 27 26 29 16 16 2 14 2 14 44 45 46 44 45 46 27 30 3 17 15 2 12 14 3 13 3 13 10 20 38 10 20 38 10 20 38 4 9 4 9 4 9 23 24 23 24 5 6 5 6 1 39 40 1 39 40 2 41 42 2 41 42 11 29 11 29 13 30 13 30 3 43 3 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="116">54.3631 153.3625 -71.4737 -44.8279 80.1607 -166.2555 -103.7446 19.1955 135.3526 -171.0688 10.0232 -0.1972 177.9232 0.1029 176.5021 -179.7149 -61.4255 60.8359 179.7156 111.8998 -6.646 -124.3099 -46.8386 -165.3843 76.9517 -169.0699 6.6762 -12.9432 162.8029 12.1741 -164.715 -137.7024 45.4085 140.834 -119.5069 9.4944 -51.574 48.085 177.0863 -8.3375 169.7687 -175.9416 2.1645 -4.4282 179.4256 -0.2286 -179.9573 -179.0635 0.0455 0.6347 179.7437 -126.2297 -6.847 112.7782 54.1073 173.49 -66.8849 -179.8225 -0.1891 0.0234 -176.2232 -0.3024 179.1805 0.146 0.3287 27.1947 -156.7707 166.2683 -17.6971 10.4413 -106.6251 139.5727 122.9969 5.9304 -107.8717 -121.9068 121.0267 7.2245 48.3654 -127.3678 169.4683 -6.2649 -77.673 106.5937 2.4957 -176.3607 179.0849 0.2285 30.5166 -150.7933 -146.1598 32.5302 21.1691 -102.8182 140.3953 -159.9018 76.1109 -40.6757 -83.1892 157.0086 32.3115 97.8311 -21.9712 -146.6682 -75.0288 101.1812 106.8081 -76.9819 4.3334 -175.2701 -171.9916 8.4048 0.2646 -177.6346 179.8825 1.9833</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="116">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="141">0.00050 0.00190 0.00283 0.00308 0.00357 0.00378 0.00448 0.00469 0.00553 0.00569 0.00692 0.00753 0.00914 0.00973 0.01129 0.01148 0.01401 0.01436 0.01505 0.01630 0.01946 0.02122 0.02258 0.02303 0.02459 0.02689 0.03289 0.03302 0.03431 0.03547 0.04224 0.04366 0.04698 0.04866 0.05116 0.05276 0.05488 0.05535 0.05629 0.06041 0.06054 0.06153 0.06709 0.07122 0.07315 0.07373 0.08533 0.08592 0.08820 0.09308 0.09630 0.09898 0.10856 0.12064 0.12124 0.12322 0.13018 0.13191 0.13245 0.13411 0.14272 0.15135 0.15252 0.15946 0.16134 0.16563 0.16931 0.17375 0.17442 0.17599 0.17681 0.17769 0.17968 0.18498 0.18508 0.18887 0.18970 0.19122 0.19474 0.19652 0.19725 0.20123 0.20548 0.21385 0.21856 0.22314 0.22692 0.23282 0.23481 0.23979 0.24226 0.24588 0.26311 0.27645 0.28301 0.28495 0.28765 0.31412 0.32137 0.32815 0.33041 0.33221 0.33586 0.33724 0.34126 0.34174 0.34250 0.34355 0.34530 0.34630 0.34749 0.34861 0.35689 0.35795 0.36037 0.36901 0.37169 0.37241 0.37423 0.37834 0.38519 0.42470 0.42680 0.43444 0.45253 0.45463 0.46609 0.46934 0.47133 0.47316 0.47562 0.49403 0.56387 0.58173 0.58876 0.60460 0.64319 0.70323 0.76117 0.81973 0.84616</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 80.13 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">0.00000702 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="255">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 R50 R51 R52 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="255">3.46693 3.48314 3.53456 3.32056 3.28941 3.36228 2.28994 2.36543 2.38505 2.31562 2.63462 2.70335 2.76546 2.61757 2.65811 2.71278 2.57763 1.91247 2.43716 2.56447 2.55705 2.75182 2.62139 2.46332 2.56927 2.51447 2.44018 2.57850 1.90891 1.91219 2.94660 2.06360 2.93240 2.06165 2.55854 2.91521 2.86610 2.83949 2.07231 2.06784 2.06135 2.05257 2.87652 2.77168 2.59224 2.04247 2.06333 2.05714 2.06404 2.06816 2.06823 2.06169 1.63774 1.75912 1.54154 1.90829 1.65775 2.20865 2.33804 2.12781 2.06863 2.06683 1.94494 1.88828 2.12411 2.27079 1.93297 1.84808 1.85895 1.94336 2.05919 2.00028 1.99461 1.93473 2.04666 1.91416 1.53766 1.97726 2.02564 2.09611 2.02237 1.88338 1.48245 1.97094 1.98736 2.34220 2.34530 1.59292 2.07524 2.02547 2.18107 2.18608 2.11183 1.98513 2.03463 1.89022 1.83728 1.92453 1.90928 1.85850 1.96753 1.85614 1.79551 1.95247 1.95592 1.92799 2.24250 2.01373 2.02668 2.16638 2.11902 1.99730 2.13799 2.08688 2.05644 2.14324 2.25373 1.88610 2.09538 2.02623 2.16156 1.92138 2.10127 2.25997 1.91576 1.87638 1.92513 1.91623 1.91468 1.91532 2.00265 2.10692 2.17175 1.93721 1.93719 1.83888 1.91444 1.91731 1.91762 0.94882 2.67668 -1.24745 -0.78239 1.39907 -2.90171 -1.81069 0.33502 2.36235 -2.98571 0.17494 -0.00344 3.10535 0.00180 3.08054 -3.13662 -1.07208 1.06179 3.13663 1.95302 -0.11599 -2.16962 -0.81749 -2.88650 1.34306 -2.95083 0.11652 -0.22590 2.84145 0.21248 -2.87482 -2.40336 0.79253 2.45802 -2.08579 0.16571 -0.90014 0.83924 3.09074 -0.14552 2.96302 -3.07076 0.03778 -0.07729 3.13157 -0.00399 -3.14085 -3.12525 0.00079 0.01108 3.13712 -2.20312 -0.11950 1.96835 0.94435 3.02797 -1.16736 -3.13849 -0.00330 0.00041 -3.07568 -0.00528 3.12729 0.00255 0.00574 0.47464 -2.73616 2.90193 -0.30887 0.18224 -1.86096 2.43600 2.14670 0.10351 -1.88272 -2.12768 2.11231 0.12609 0.84414 -2.22299 2.95778 -0.10934 -1.35565 1.86041 0.04356 -3.07807 3.12562 0.00399 0.53262 -2.63184 -2.55097 0.56776 0.36947 -1.79452 2.45036 -2.79081 1.32839 -0.70992 -1.45192 2.74032 0.56394 1.70747 -0.38347 -2.55984 -1.30950 1.76595 1.86415 -1.34359 0.07563 -3.05904 -3.00182 0.14669 0.00462 -3.10031 3.13954 0.03462</array>
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                        <array dataType="xsd:integer" dictRef="g:atom3" size="115">18 18 18 23 23 23 24 24 24 28 28 30 30 32 32 11 33 33 33 18 18 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 26 26 26 26 27 27 15 15 28 28 28 28 31 31 31 31 31 31 29 29 32 32 16 28 28 16 32 32 32 32 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 25 25 25 25 23 23 23 23 23 23 24 24 24 24 24 24 27 27 27 27 29 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="115">9 19 37 22 39 40 22 41 42 12 14 29 43 13 17 27 47 48 49 1 19 37 1 19 37 4 19 4 19 22 25 22 25 18 20 38 18 20 38 7 27 7 27 26 29 16 16 2 14 2 14 44 45 46 44 45 46 27 30 3 17 15 2 12 14 3 13 3 13 10 20 38 10 20 38 10 20 38 4 9 4 9 4 9 23 24 23 24 5 6 5 6 1 39 40 1 39 40 2 41 42 2 41 42 11 29 11 29 13 30 13 30 3 43 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="115">54.3631 153.3625 -71.4737 -44.8279 80.1607 -166.2555 -103.7446 19.1955 135.3526 -171.0688 10.0232 -0.1972 177.9232 0.1029 176.5021 -179.7149 -61.4255 60.8359 179.7156 111.8998 -6.646 -124.3099 -46.8386 -165.3843 76.9517 -169.0699 6.6762 -12.9432 162.8029 12.1741 -164.715 -137.7024 45.4085 140.834 -119.5069 9.4944 -51.574 48.085 177.0863 -8.3375 169.7687 -175.9416 2.1645 -4.4282 179.4256 -0.2286 -179.9573 -179.0635 0.0455 0.6347 179.7437 -126.2297 -6.847 112.7782 54.1073 173.49 -66.8849 -179.8225 -0.1891 0.0234 -176.2232 -0.3024 179.1805 0.146 0.3287 27.1947 -156.7707 166.2683 -17.6971 10.4413 -106.6251 139.5727 122.9969 5.9304 -107.8717 -121.9068 121.0267 7.2245 48.3654 -127.3678 169.4683 -6.2649 -77.673 106.5937 2.4957 -176.3607 179.0849 0.2285 30.5166 -150.7933 -146.1598 32.5302 21.1691 -102.8182 140.3953 -159.9018 76.1109 -40.6757 -83.1892 157.0086 32.3115 97.8311 -21.9712 -146.6682 -75.0288 101.1812 106.8081 -76.9819 4.3334 -175.2701 -171.9916 8.4048 0.2646 -177.6346 179.8825</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="115">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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="1225">0.000000 5.040580 0.000000 7.436548 9.568284 0.000000 4.448066 6.002780 5.039045 0.000000 5.368566 4.954802 8.116940 3.171226 0.000000 5.409120 2.965143 8.659485 4.251823 2.264089 0.000000 5.128147 9.324844 5.348264 4.447695 6.903478 8.254369 0.000000 5.300550 10.040024 6.162395 6.516780 9.013096 9.833047 3.025339 0.000000 2.723739 4.769101 6.936241 2.393198 2.772494 3.571843 4.903409 6.479837 0.000000 3.154416 7.193974 4.939644 3.175957 5.668344 6.517630 2.288544 3.412898 3.261335 0.000000 5.660710 9.997872 4.917268 6.177645 8.980606 9.723018 3.135748 1.394182 6.591798 3.351347 0.000000 6.394642 2.737606 10.981044 8.281303 7.670694 5.675094 11.115804 11.169959 7.054310 8.861876 11.122557 0.000000 7.054970 10.316974 2.608912 6.135325 9.273216 9.853619 4.581232 4.188190 7.389588 4.500317 2.800399 11.441890 0.000000 5.006780 2.794476 10.938716 7.772442 7.080454 5.493301 10.046995 10.039100 6.038747 7.898487 10.241931 2.172126 11.069170 0.000000 6.754331 3.885492 11.764498 9.232298 8.731218 6.849601 11.665057 11.411660 7.839758 9.424343 11.456104 1.357060 11.967423 2.189527 0.000000 5.999719 3.877888 11.726645 8.944137 8.404528 6.733823 11.058705 10.759048 7.295745 8.884365 10.946878 2.122501 11.746068 1.359599 1.291285 0.000000 9.043550 11.581699 2.740027 7.580839 10.704321 11.111467 6.762602 6.495151 9.179101 6.630967 5.101890 12.554748 2.360595 12.540162 13.145066 13.126438 0.000000 1.834622 5.566465 7.113378 3.304991 4.146919 4.913176 4.184246 5.375733 1.463416 2.595602 5.726859 7.507344 7.036520 6.197453 8.076381 7.366412 9.063143 0.000000 2.901407 6.592847 5.848577 2.550786 4.463524 5.567192 2.822394 4.566133 2.102791 1.435542 4.707809 8.571548 5.814807 7.491484 9.215311 8.619019 7.845857 1.559271 0.000000 3.407556 5.697619 5.698253 1.211783 3.159817 4.248101 4.014369 5.922141 1.385158 2.532371 5.821368 7.932403 6.314594 7.131955 8.767641 8.327737 8.037723 2.100554 1.551757 0.000000 3.208145 3.519922 7.809610 3.216520 2.366826 2.384766 6.299950 7.704769 1.406613 4.528683 7.793679 5.988544 8.447916 5.075670 6.866010 6.388633 10.090647 2.563525 3.489045 2.569468 0.000000 2.863388 2.815704 8.618793 4.404961 3.570143 2.942162 7.013267 7.959129 2.377509 5.091937 8.158101 5.006634 9.013807 3.814122 5.740524 5.140674 10.704838 2.943091 4.217725 3.644559 1.353919 0.000000 1.843200 3.687631 8.754028 5.061442 4.869534 4.438556 6.700849 7.130268 2.909673 4.760407 7.490987 5.182240 8.705993 3.580884 5.590800 4.763637 10.556221 2.686190 4.123227 4.094768 2.550266 1.516672 0.000000 4.189023 1.870408 9.776287 5.586037 4.138363 2.797371 8.508931 9.397811 3.771439 6.561933 9.576593 4.106794 10.314717 3.064489 4.915055 4.409977 11.876707 4.435797 5.703809 4.992982 2.487245 1.502594 2.528434 0.000000 4.726138 3.711258 8.125913 3.354369 1.251734 1.262114 7.160811 8.908089 2.502855 5.573638 8.870280 6.420354 9.183420 5.885109 7.485612 7.193296 10.609047 3.896367 4.489842 3.201625 1.542662 2.570382 3.994570 3.011968 0.000000 4.383997 8.550122 4.675830 4.027991 6.700336 7.751537 1.225372 2.618994 4.480773 1.364024 2.467764 10.181906 3.834485 9.218277 10.713266 10.166732 6.080375 3.770649 2.447790 3.593440 5.809933 6.427402 6.055809 7.907576 6.762289 0.000000 5.183187 9.229348 3.987974 4.969384 7.877833 8.695570 2.400590 2.218410 5.653971 2.428071 1.289691 10.581174 2.472562 9.789284 11.054045 10.598910 4.814484 4.989260 3.782342 4.731941 6.878748 7.400995 6.942397 8.829180 7.830846 1.522191 0.000000 5.312106 1.757163 10.448743 7.307253 6.547979 4.692452 10.096127 10.323925 5.866618 7.891457 10.366840 1.353133 10.873712 1.330600 2.195235 2.146965 12.172601 6.312590 7.467284 6.853789 4.770314 3.710134 3.936411 2.795820 5.305065 9.237645 9.784858 0.000000 5.949480 9.341061 2.559653 4.872558 7.990667 8.703413 3.376221 3.603877 6.082512 3.190295 2.383582 10.690592 1.387181 10.184831 11.269608 10.974631 3.528436 5.739410 4.455601 4.984059 7.204005 7.836388 7.584693 9.186814 7.950496 2.559798 1.466710 10.000760 0.000000 5.981031 8.760991 1.740681 3.925178 7.095358 7.833240 3.685762 4.721164 5.561453 3.248798 3.650230 10.316010 2.340927 9.961415 11.041973 10.831633 3.789452 5.548839 4.215480 4.327631 6.603939 7.399133 7.414279 8.688268 7.123555 2.954142 2.504845 9.619690 1.371752 0.000000 7.379367 3.263381 11.025265 8.617142 8.041410 5.898448 11.789524 11.956457 7.739065 9.524959 11.757048 1.456203 11.741771 3.601307 2.457459 3.511669 12.608214 8.369649 9.277543 8.466214 6.649037 5.882934 6.281594 4.976613 6.818706 10.823482 11.141522 2.547599 11.065065 10.572990 0.000000 7.797266 10.507025 1.779243 6.297889 9.444280 9.941372 5.487230 5.465398 7.855670 5.288975 4.087113 11.642477 1.303533 11.495025 12.259756 12.165086 1.364486 7.726571 6.485703 6.705324 8.815141 9.459737 9.321795 10.679908 9.370197 4.767050 3.587141 11.156329 2.214681 2.452439 11.783089 0.000000 6.272434 11.072639 7.213738 7.920656 10.363375 11.096590 4.369008 1.430551 7.761605 4.788810 2.304572 11.963493 4.940644 10.786426 12.067353 11.381477 7.075129 6.574853 5.919353 7.296980 8.931957 9.053958 8.075062 10.447915 10.203647 4.048164 3.460646 11.180763 4.688091 5.930347 12.798300 6.242573 0.000000 2.930642 6.725258 4.649527 3.317178 5.857895 6.362172 3.168456 3.647098 3.425512 1.012037 3.382682 8.197793 4.230300 7.379197 8.745410 8.285007 6.253485 2.900620 2.114828 2.796496 4.494051 4.922747 4.550229 6.321523 5.571813 2.049099 2.524920 7.325641 3.043930 3.106315 8.811588 4.952419 4.920864 0.000000 9.502327 11.619735 2.873295 7.821324 10.872013 11.156691 7.513540 7.382494 9.524608 7.216512 5.989525 12.542656 3.216774 12.699581 13.180448 13.258951 1.010152 9.541094 8.363465 8.385868 10.337575 10.964451 10.912277 12.055868 10.750340 6.794418 5.609069 12.239334 4.245632 4.249993 12.479369 2.043448 8.001501 6.772971 0.000000 9.279476 12.026715 3.630621 8.259644 11.386736 11.744897 7.086874 6.382743 9.683374 6.976765 5.015231 12.841235 2.546109 12.780168 13.337867 13.294109 1.011885 9.440383 8.278262 8.606496 10.609025 11.130235 10.853635 12.312776 11.236806 6.380435 4.984628 12.490962 3.887684 4.433100 12.944278 2.008879 6.765379 6.569603 1.698537 0.000000 2.430485 6.075183 8.059356 4.120836 4.426340 5.372394 4.520321 5.749361 2.144227 3.377038 6.309131 8.025844 7.873617 6.507030 8.522364 7.694849 9.977775 1.092011 2.262723 2.921077 3.039608 3.286331 2.940400 4.673038 4.304071 4.351939 5.673281 6.763399 6.564535 6.442884 8.986367 8.632469 6.869009 3.838723 10.501611 10.331984 0.000000 3.760698 7.491288 6.255907 3.073427 4.774851 6.219104 2.360639 4.615624 2.792514 2.052865 4.889014 9.558193 6.153666 8.389284 10.194625 9.545175 8.228436 2.224167 1.090978 2.228938 4.187980 4.985416 4.909774 6.452197 5.046187 2.501601 4.004834 8.409167 4.782406 4.590161 10.286817 6.868819 5.963665 2.965472 8.805695 8.668674 2.467297 0.000000 2.422686 4.387679 9.626282 5.774887 5.279063 5.045469 7.029116 7.447084 3.453154 5.316002 7.984248 5.786977 9.451266 3.924328 6.056486 5.070291 11.406271 3.020066 4.565225 4.716459 3.155489 2.157581 1.096619 2.920293 4.531862 6.525669 7.513776 4.511077 8.298286 8.197825 6.989832 10.148621 8.321252 5.258996 11.816292 11.677887 2.864423 5.170228 0.000000 2.378454 3.371210 9.104247 5.792784 5.673323 4.853305 7.464097 7.560954 3.837989 5.406910 7.870966 4.325107 9.003178 2.665462 4.596672 3.748088 10.757045 3.646919 4.980494 4.924571 3.336137 2.144731 1.094253 2.641728 4.660250 6.702048 7.408610 3.171515 7.991157 7.870894 5.514084 9.591312 8.398882 5.021759 11.070204 11.000911 3.980301 5.844497 1.755264 0.000000 4.410385 2.415977 10.596335 6.509604 5.102369 3.859691 9.054258 9.706719 4.511045 7.121213 9.999500 3.953061 10.939192 2.473691 4.499408 3.789374 12.576850 4.900879 6.305047 5.801786 3.365557 2.160716 2.587139 1.090818 4.041273 8.455223 9.363092 2.635260 9.832563 9.450403 5.048660 11.385105 10.655299 6.878456 12.792854 12.948786 4.990837 7.027220 2.678242 2.471639 0.000000 5.006290 2.362966 10.203417 5.728159 3.684696 2.342415 8.922559 10.094971 4.046096 7.108136 10.263325 4.776673 10.925970 3.952937 5.675932 5.256974 12.449415 4.911503 6.104075 5.238522 2.680827 2.159591 3.410657 1.086174 2.677281 8.422789 9.436324 3.558321 9.751392 9.144554 5.474596 11.236641 11.207292 6.963331 12.602861 12.949110 5.053487 6.745566 3.654508 3.686011 1.788351 0.000000 5.472116 8.079737 2.470203 2.881307 6.050695 6.915883 3.414619 5.008687 4.660656 2.790258 4.169536 9.849906 3.383645 9.441178 10.644817 10.405528 4.828398 4.804476 3.450436 3.361132 5.712477 6.616048 6.772645 7.907599 6.150071 2.772569 2.901730 9.068123 2.221601 1.080831 10.128991 3.513318 6.337940 2.791233 5.210177 5.504403 5.690406 3.825690 7.537904 7.322865 8.715534 8.284665 0.000000 7.802759 3.152198 11.395705 8.676613 7.751087 5.522484 12.123926 12.533402 7.823035 9.901320 12.338901 2.094768 12.286889 4.019396 3.199314 4.127842 13.146940 8.597278 9.519122 8.581596 6.622744 5.943246 6.565962 4.870376 6.567638 11.220280 11.640383 2.855623 11.542765 10.948062 1.091869 12.287972 13.450187 9.255261 12.996391 13.549612 9.168520 10.484553 7.227251 5.919582 5.012689 5.157109 10.420348 0.000000 8.222146 4.315632 11.804931 9.641225 9.129148 6.982691 12.695406 12.689689 8.761872 10.415985 12.484524 2.063828 12.449414 4.194442 2.502983 3.751228 13.239043 9.323102 10.238654 9.482938 7.697479 6.877968 7.158026 5.961161 7.904582 11.695099 11.934844 3.366763 11.849214 11.411274 1.088589 12.481021 13.456638 9.663239 13.084084 13.525692 9.933008 11.261934 7.826449 6.309496 5.921355 6.476469 11.027951 1.783854 0.000000 7.091425 3.316863 10.089931 8.019160 7.773578 5.698421 11.218894 11.389997 7.395332 8.955065 11.083859 2.101724 10.880407 4.052184 3.129244 4.093806 11.636207 8.057132 8.811084 7.967462 6.413538 5.798728 6.219218 5.119133 6.576456 10.213800 10.441866 2.935180 10.260808 9.740203 1.092242 10.853608 12.254956 8.191825 11.469528 11.986853 8.780628 9.847884 7.055284 5.503807 5.370373 5.657901 9.345168 1.785869 1.783588 0.000000 7.265715 12.021651 7.309921 8.507580 11.079160 11.914022 4.689437 2.089514 8.566966 5.472940 2.589753 12.958606 4.918219 11.834600 13.092070 12.436282 6.902194 7.435472 6.628330 7.980744 9.789691 9.999260 9.083846 11.416640 10.995949 4.526684 3.787749 12.187521 4.861331 6.157995 13.746490 6.196466 1.094426 5.657329 7.875603 6.535358 7.730440 6.574548 9.343382 9.436960 11.667160 12.145479 6.667691 14.392949 14.408655 13.161693 0.000000 6.272748 10.904914 7.278206 8.213415 10.671316 11.190166 5.108791 2.089533 8.012782 5.108094 2.585078 11.562831 4.934425 10.472340 11.594644 10.955571 6.938162 6.856133 6.317932 7.606191 9.082420 9.093964 8.051028 10.421905 10.391364 4.560742 3.781613 10.879294 4.848981 6.118517 12.377929 6.198608 1.094462 5.023711 7.819467 6.532923 7.240080 6.533768 8.361250 8.234455 10.591047 11.252200 6.602223 13.096500 12.969212 11.823592 1.789622 0.000000 6.261217 11.210184 8.122011 8.289472 10.490984 11.269873 4.656771 2.015836 7.855461 5.129137 3.219149 12.104857 5.955484 10.760224 12.145930 11.361789 8.137903 6.555141 6.071831 7.539411 9.010032 9.055453 7.988625 10.435550 10.339848 4.489526 4.227554 11.263420 5.568051 6.730634 13.038090 7.257757 1.091002 5.362473 9.059246 7.851083 6.682672 6.030962 8.091793 8.342057 10.557224 11.187468 7.011920 13.675642 13.698856 12.574906 1.788596 1.788821 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.1511438 0.0484544 0.0480106</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">-2682.84797846</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=1111111111111111111111111111111111111111111111111</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   150 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">147 vectors produced by pass  0 Test12= 6.01D-14 1.00D-09 XBig12= 4.20D+02 1.03D+01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form   147 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">147 vectors produced by pass  1 Test12= 6.01D-14 1.00D-09 XBig12= 9.60D+01 1.59D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">147 vectors produced by pass  2 Test12= 6.01D-14 1.00D-09 XBig12= 1.08D+00 1.18D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">147 vectors produced by pass  3 Test12= 6.01D-14 1.00D-09 XBig12= 7.23D-03 9.12D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">147 vectors produced by pass  4 Test12= 6.01D-14 1.00D-09 XBig12= 1.89D-05 4.73D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">138 vectors produced by pass  5 Test12= 6.01D-14 1.00D-09 XBig12= 2.61D-08 1.50D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">55 vectors produced by pass  6 Test12= 6.01D-14 1.00D-09 XBig12= 2.99D-11 3.44D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  7 Test12= 6.01D-14 1.00D-09 XBig12= 3.29D-14 1.86D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 3.55D-15</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension   931 with   150 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      402.74 Bohr**3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT18466.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-13T14:07:45.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="127">-19.13883 -19.07125 -19.06769 -14.44000 -14.40631 -14.39608 -14.39556 -14.38590 -14.38353 -14.36418 -14.36123 -14.33053 -10.31402 -10.30386 -10.29622 -10.28945 -10.26603 -10.25978 -10.25271 -10.24682 -10.24141 -10.24014 -10.23227 -10.22510 -10.22437 -10.22381 -10.22351 -10.20665 -7.98004 -7.96451 -7.94539 -5.94418 -5.94065 -5.93652 -5.92996 -5.92541 -5.91955 -5.91015 -5.90731 -5.89995 -1.13727 -1.09669 -1.06028 -1.05327 -1.00501 -0.98674 -0.98653 -0.95346 -0.94376 -0.91606 -0.91528 -0.89917 -0.88146 -0.83891 -0.80452 -0.80050 -0.78924 -0.75644 -0.75160 -0.72958 -0.69737 -0.68542 -0.68090 -0.65951 -0.63937 -0.62170 -0.61052 -0.60751 -0.60066 -0.59098 -0.56649 -0.55479 -0.54197 -0.52315 -0.51805 -0.51162 -0.50955 -0.50189 -0.49836 -0.48377 -0.48116 -0.47478 -0.46828 -0.45691 -0.45363 -0.45239 -0.43688 -0.43400 -0.43392 -0.43114 -0.42971 -0.42611 -0.42097 -0.41132 -0.40724 -0.40321 -0.39814 -0.39308 -0.38399 -0.38221 -0.38067 -0.37784 -0.37260 -0.36994 -0.36335 -0.35490 -0.33860 -0.33425 -0.32763 -0.31066 -0.30946 -0.30538 -0.30277 -0.29710 -0.29363 -0.29300 -0.28416 -0.26601 -0.25983 -0.25595 -0.24358 -0.24270 -0.22828 -0.22470 -0.21862 -0.21322 -0.21046</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="455">-0.04890 -0.03295 -0.01397 -0.00799 0.00322 0.01166 0.01319 0.01870 0.02756 0.04058 0.06208 0.06711 0.07629 0.08659 0.09385 0.10146 0.10919 0.11340 0.11604 0.11986 0.12469 0.12828 0.12912 0.13572 0.14024 0.14739 0.15103 0.15517 0.15750 0.16002 0.16229 0.16520 0.17701 0.18107 0.18556 0.19071 0.20666 0.21953 0.22100 0.22651 0.23252 0.23715 0.24978 0.26064 0.26711 0.26995 0.28054 0.28696 0.29984 0.30849 0.31560 0.32774 0.33237 0.34315 0.34920 0.35505 0.35635 0.36079 0.36847 0.37410 0.37800 0.37966 0.38417 0.38855 0.39820 0.40761 0.41350 0.42063 0.43386 0.44130 0.45387 0.47273 0.47991 0.49738 0.50280 0.51010 0.51298 0.51713 0.52007 0.52943 0.53758 0.54019 0.54751 0.54839 0.55275 0.55547 0.56003 0.56301 0.56588 0.57641 0.58147 0.58561 0.58747 0.59356 0.59718 0.60593 0.61630 0.61981 0.63228 0.63586 0.64119 0.64454 0.64682 0.65128 0.65855 0.66353 0.67281 0.67700 0.67993 0.68912 0.69282 0.69415 0.69710 0.70542 0.72265 0.72409 0.72741 0.73695 0.74740 0.74936 0.75876 0.76113 0.76368 0.76662 0.76844 0.77631 0.78154 0.78517 0.79763 0.79946 0.80092 0.81077 0.81368 0.82086 0.82339 0.82959 0.83593 0.83679 0.84335 0.84539 0.84958 0.84990 0.85116 0.85878 0.86098 0.86252 0.86648 0.87445 0.87666 0.88686 0.89668 0.89975 0.90346 0.90733 0.90960 0.91540 0.91851 0.92385 0.92583 0.93237 0.93311 0.93447 0.93727 0.95559 0.95637 0.96477 0.96863 0.97815 0.98550 0.99910 1.00012 1.00430 1.01085 1.01376 1.01559 1.02869 1.03368 1.04071 1.04921 1.05275 1.05907 1.06998 1.07423 1.08845 1.09574 1.09951 1.11092 1.11658 1.13411 1.14402 1.14795 1.16532 1.17857 1.18287 1.19678 1.20931 1.21357 1.21755 1.22667 1.24495 1.25664 1.26050 1.27245 1.27912 1.28366 1.30243 1.30701 1.31630 1.33289 1.34626 1.34788 1.37039 1.37722 1.38441 1.38955 1.39981 1.40808 1.41274 1.41488 1.42183 1.42970 1.43981 1.47072 1.47516 1.48840 1.49883 1.51420 1.51702 1.52597 1.53553 1.54530 1.54813 1.56833 1.58437 1.59581 1.59968 1.61335 1.61650 1.62649 1.63809 1.64508 1.65735 1.66716 1.67527 1.68704 1.68831 1.70841 1.72265 1.72994 1.73181 1.74665 1.74902 1.75419 1.76089 1.77376 1.77940 1.79010 1.80339 1.81191 1.81898 1.82991 1.83880 1.84409 1.85840 1.86706 1.86901 1.87998 1.89436 1.89827 1.90552 1.91336 1.91975 1.92417 1.92990 1.93617 1.93808 1.94286 1.95001 1.95928 1.97203 1.97474 1.98169 1.98948 1.99260 2.00240 2.01147 2.01637 2.01948 2.02658 2.03868 2.04567 2.04850 2.05615 2.06713 2.07018 2.07296 2.07709 2.08460 2.09222 2.09841 2.10487 2.12701 2.13323 2.13959 2.15116 2.15895 2.16252 2.17575 2.18181 2.18587 2.19776 2.20106 2.20551 2.21900 2.22033 2.23238 2.24536 2.24704 2.25786 2.26771 2.27998 2.29128 2.31871 2.32046 2.32656 2.33647 2.33969 2.34248 2.35316 2.37131 2.38053 2.38613 2.39489 2.40016 2.41187 2.42459 2.43175 2.43222 2.44345 2.44503 2.47298 2.47861 2.48508 2.50447 2.52001 2.52699 2.54167 2.54472 2.54732 2.55393 2.55599 2.56838 2.57924 2.58022 2.59917 2.60178 2.60384 2.61231 2.61591 2.62177 2.62501 2.63208 2.65198 2.66024 2.66489 2.67605 2.68831 2.69442 2.71655 2.71796 2.72280 2.74003 2.74996 2.75466 2.75715 2.77112 2.79061 2.80281 2.81693 2.83660 2.84370 2.85460 2.86007 2.87624 2.88169 2.88708 2.90260 2.91975 2.93039 2.94594 2.95413 2.96537 2.97896 2.98691 3.00814 3.01807 3.02880 3.03964 3.07636 3.09349 3.12520 3.13261 3.13912 3.18382 3.21223 3.22414 3.25070 3.27118 3.29691 3.31161 3.31266 3.35511 3.39906 3.40599 3.41479 3.42657 3.44567 3.44950 3.45965 3.47656 3.50469 3.51776 3.52080 3.69872 3.83843 3.87990 3.92580 3.94433 3.96325 4.00446 4.01917 4.03557 4.05108 4.11600 4.11900 4.13546 4.17054 4.17696 4.22293 4.25494 4.28122 4.29346 4.31425 4.38086 4.39846 4.41838 4.45099 4.48170 4.48909 4.50644 4.52186 4.60504 4.66368 4.71522 4.95339</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="49">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="49">S S S O O O O O N N N N N N N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="49">0.070628 0.170437 0.233072 -0.511432 -0.630383 -0.622711 -0.528023 -0.397895 -0.488742 -0.492623 -0.228048 -0.296698 -0.520806 -0.379497 -0.089229 -0.130831 -0.626264 -0.068165 -0.065611 0.599845 0.216349 0.054402 -0.403388 -0.373603 0.490554 0.549234 0.181420 0.312937 0.315292 -0.363834 -0.189671 0.292270 -0.062708 0.304470 0.308980 0.304260 0.171175 0.178011 0.168184 0.169666 0.162553 0.170712 0.159605 0.169281 0.167713 0.170310 0.123170 0.122579 0.133052</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">S S S O O O O O N N N N N N N N N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">0.070628 0.170437 0.233072 -0.511432 -0.630383 -0.622711 -0.528023 -0.397895 -0.488742 -0.188153 -0.228048 -0.296698 -0.520806 -0.379497 -0.089229 -0.130831 -0.013024 0.103010 0.112400 0.599845 0.216349 0.054402 -0.065537 -0.040338 0.490554 0.549234 0.181420 0.312937 0.315292 -0.204230 0.317633 0.292270 0.316093</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">400.748 20.772 359.192 6.896 -33.723 448.284</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">443.574 28.205 432.194 4.720 -38.566 557.155</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">-3.9426 -0.0029 -0.0020 -0.0014 0.9896 6.8861 8.7398 13.0068 14.6585</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="141">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="cc:irrep" size="141">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="141">8.6523 12.5402 14.4646 22.1830 30.7693 35.5871 44.7492 50.0043 55.3066 74.3311 77.9067 89.1146 92.8645 101.2862 103.0047 117.2163 120.0265 129.0703 149.8086 162.9929 170.9000 176.8782 198.9315 210.3101 233.0124 246.1669 255.5521 265.5078 270.0006 282.5208 300.2399 317.9714 326.5175 332.9494 341.4135 357.9463 366.5386 379.4885 407.2898 420.6059 441.9108 466.7339 473.0044 492.8434 493.2438 527.3679 550.5255 574.3807 578.8901 593.5774 599.0555 619.1218 633.1991 659.7906 663.3518 686.5033 693.5372 709.2855 711.8946 726.9740 733.7141 745.9388 752.8190 769.4748 793.7338 798.8780 811.7824 819.4726 867.4615 879.5372 898.9915 901.8414 941.9184 965.8975 991.8808 996.6112 1016.1048 1050.9836 1054.1340 1072.1672 1080.5095 1108.4017 1123.3872 1150.9780 1152.6628 1170.7261 1175.0042 1177.6098 1184.5095 1205.9146 1207.5910 1218.6535 1239.0359 1247.7121 1264.5227 1265.1950 1270.6319 1281.4699 1302.4845 1315.6795 1318.6701 1338.7792 1349.0314 1369.6450 1391.6344 1400.8916 1432.2992 1435.1150 1458.2658 1464.4270 1469.6480 1481.7791 1482.0778 1488.3545 1508.1021 1509.0989 1535.0509 1547.5300 1587.7827 1647.8347 1654.2937 1674.1113 1710.9091 1753.1030 1833.0321 3042.3268 3046.1964 3075.6945 3105.9440 3106.3315 3114.5207 3116.8931 3140.1155 3152.3722 3160.2442 3191.4523 3199.2055 3266.0101 3578.6830 3613.1105 3694.8448</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="141">8.7734 4.9604 8.1444 6.4948 7.9140 7.8796 8.7432 7.8393 5.0313 4.8319 5.3675 5.9689 2.9224 2.9359 1.6730 7.1141 8.3194 7.5780 6.0088 8.2403 2.3055 2.5771 6.9771 4.8697 4.0627 6.6104 5.3065 8.4115 7.1018 8.3938 8.9848 1.9234 2.6741 3.2523 4.8525 8.7207 3.3636 5.6555 5.5915 8.1464 5.1405 6.3014 1.4014 6.8865 5.8010 2.5883 2.8251 4.8844 4.8231 8.6558 4.8644 2.9793 6.7919 5.6756 6.0582 5.7561 10.9956 5.0610 5.7546 12.2858 2.8299 3.9641 3.2931 3.2508 5.8172 9.8598 7.8457 8.3808 2.4673 4.3610 2.1635 4.2565 3.9183 5.6407 3.2812 4.0838 5.3756 4.2917 3.2768 5.6829 5.8038 11.7115 3.6006 1.3144 2.0941 1.6411 1.2645 2.5481 3.9033 1.3136 1.3418 1.7378 2.0103 1.3170 1.9669 2.6583 1.7801 1.2236 1.2679 2.2975 3.2946 11.0507 1.8499 7.9981 6.2806 6.2391 4.0873 2.5296 1.1553 1.0924 1.1490 1.3462 1.0480 1.3365 1.0549 1.1834 6.6590 2.0284 2.8085 1.5772 11.8245 8.5271 12.0524 10.1978 12.8921 1.0308 1.0647 1.0332 1.0984 1.0882 1.0627 1.1078 1.0848 1.1069 1.1039 1.1044 1.1051 1.0960 1.0476 1.0786 1.1011</array>
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