<?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:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        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="orca.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">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="5">1 2 3 4 5</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="5">11s6p2d1f 5s2p1d 11s6p2d1f 11s6p2d1f 14s9p3d1f</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="5">5s3p2d1f 3s2p1d 5s3p2d1f 5s3p2d1f 5s5p3d1f</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="38">0 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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="38">N H C H C O C C O N H C H H H O H H S H C O C H H C H H C H N H H C O O H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="38">1 2 3 2 3 4 3 3 4 1 2 3 2 2 2 4 2 2 5 2 3 4 3 2 2 3 2 2 3 2 1 2 2 3 4 4 2 2</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-3.145489"
                        y3="1.610446"
                        z3="0.740734"/>
                  <atom elementType="H"
                        id="a2"
                        x3="-2.883405"
                        y3="2.589641"
                        z3="0.587716"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-4.543646"
                        y3="1.269892"
                        z3="0.924525"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-4.596376"
                        y3="0.219346"
                        z3="1.2552"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-5.420377"
                        y3="1.387732"
                        z3="-0.323466"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-6.616666"
                        y3="1.231769"
                        z3="-0.316367"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.233708"
                        y3="0.668195"
                        z3="0.404111"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.836827"
                        y3="1.196607"
                        z3="0.00581"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-2.455971"
                        y3="-0.546729"
                        z3="0.394457"/>
                  <atom elementType="N"
                        id="a10"
                        x3="0.0000"
                        y3="0.0000"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.452098"
                        y3="1.911752"
                        z3="0.753502"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.826602"
                        y3="1.880901"
                        z3="-1.386053"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.572323"
                        y3="-0.859766"
                        z3="0.060202"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.220163"
                        y3="2.097979"
                        z3="-1.650819"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.251066"
                        y3="1.209338"
                        z3="-2.148826"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-4.706753"
                        y3="1.675199"
                        z3="-1.452874"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-5.360377"
                        y3="1.70008"
                        z3="-2.185891"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.994957"
                        y3="1.895957"
                        z3="1.711091"/>
                  <atom elementType="S"
                        id="a19"
                        x3="-1.690519"
                        y3="3.502319"
                        z3="-1.438495"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.922639"
                        y3="3.002695"
                        z3="-1.718554"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.331029"
                        y3="0.0000"
                        z3="0.0000"/>
                  <atom elementType="O"
                        id="a22"
                        x3="1.980693"
                        y3="1.084573"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.025147"
                        y3="-1.355734"
                        z3="-0.024941"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.324842"
                        y3="-2.128914"
                        z3="0.330812"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.235806"
                        y3="-1.603988"
                        z3="-1.08355"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.319945"
                        y3="-1.4351"
                        z3="0.811889"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.558764"
                        y3="-2.498908"
                        z3="0.970373"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.159476"
                        y3="-0.99771"
                        z3="1.813392"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.585538"
                        y3="-0.807445"
                        z3="0.193634"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.44568"
                        y3="-1.045914"
                        z3="0.843578"/>
                  <atom elementType="N"
                        id="a31"
                        x3="4.491959"
                        y3="0.681994"
                        z3="0.04727"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.956555"
                        y3="0.930011"
                        z3="-0.850404"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.389663"
                        y3="0.959417"
                        z3="-0.00105"/>
                  <atom elementType="C"
                        id="a34"
                        x3="4.932007"
                        y3="-1.333365"
                        z3="-1.208019"/>
                  <atom elementType="O"
                        id="a35"
                        x3="5.225745"
                        y3="-0.59071"
                        z3="-2.124759"/>
                  <atom elementType="O"
                        id="a36"
                        x3="4.885353"
                        y3="-2.665223"
                        z3="-1.266304"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.155499"
                        y3="-2.949359"
                        z3="-2.167832"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.93958"
                        y3="1.187236"
                        z3="0.821985"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a38" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
               </bondArray>
               <formula concise="C10H18N3O6S">
                  <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">290.1885</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-V</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-V</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.167000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.833000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.300000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1180</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GSH-H_tt_304_OptFreq</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">162</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">883</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1753.1927966289 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-09</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-14 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-09 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-06 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">6.544e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.247 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.136 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.392 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-V</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-V</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.167000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.833000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.300000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1180</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GSH-H_tt_304_OptFreq</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">162</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">883</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1769.1901654452 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-09</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-14 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-09 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-06 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.968e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.245 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.136 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.387 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-3.145489"
                                 y3="1.610446"
                                 z3="0.740734">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-2.883405"
                                 y3="2.589641"
                                 z3="0.587716">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-4.543646"
                                 y3="1.269892"
                                 z3="0.924525">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a4"
                                 x3="-4.596376"
                                 y3="0.219346"
                                 z3="1.2552">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-5.420377"
                                 y3="1.387732"
                                 z3="-0.323466">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-6.616666"
                                 y3="1.231769"
                                 z3="-0.316367">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.233708"
                                 y3="0.668195"
                                 z3="0.404111">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.836827"
                                 y3="1.196607"
                                 z3="0.00581">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.455971"
                                 y3="-0.546729"
                                 z3="0.394457">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="0.0000"
                                 y3="0.0000"
                                 z3="0.0000">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.452098"
                                 y3="1.911752"
                                 z3="0.753502">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.826602"
                                 y3="1.880901"
                                 z3="-1.386053">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.572323"
                                 y3="-0.859766"
                                 z3="0.060202">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.220163"
                                 y3="2.097979"
                                 z3="-1.650819">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.251066"
                                 y3="1.209338"
                                 z3="-2.148826">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-4.706753"
                                 y3="1.675199"
                                 z3="-1.452874">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-5.360377"
                                 y3="1.70008"
                                 z3="-2.185891">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.994957"
                                 y3="1.895957"
                                 z3="1.711091">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="S"
                                 id="a19"
                                 x3="-1.690519"
                                 y3="3.502319"
                                 z3="-1.438495">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.922639"
                                 y3="3.002695"
                                 z3="-1.718554">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.331029"
                                 y3="0.0000"
                                 z3="0.0000">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.980693"
                                 y3="1.084573"
                                 z3="0.0000">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.025147"
                                 y3="-1.355734"
                                 z3="-0.024941">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.324842"
                                 y3="-2.128914"
                                 z3="0.330812">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.235806"
                                 y3="-1.603988"
                                 z3="-1.08355">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.319945"
                                 y3="-1.4351"
                                 z3="0.811889">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.558764"
                                 y3="-2.498908"
                                 z3="0.970373">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.159476"
                                 y3="-0.99771"
                                 z3="1.813392">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.585538"
                                 y3="-0.807445"
                                 z3="0.193634">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.44568"
                                 y3="-1.045914"
                                 z3="0.843578">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a31"
                                 x3="4.491959"
                                 y3="0.681994"
                                 z3="0.04727">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.956555"
                                 y3="0.930011"
                                 z3="-0.850404">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.389663"
                                 y3="0.959417"
                                 z3="-0.00105">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="4.932007"
                                 y3="-1.333365"
                                 z3="-1.208019">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a35"
                                 x3="5.225745"
                                 y3="-0.59071"
                                 z3="-2.124759">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.885353"
                                 y3="-2.665223"
                                 z3="-1.266304">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.155499"
                                 y3="-2.949359"
                                 z3="-2.167832">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.93958"
                                 y3="1.187236"
                                 z3="0.821985">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a29 a34" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a38" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                        </bondArray>
                        <formula concise="C10H18N3O6S">
                           <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">290.1885</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="7">wB97X-D3BJ Opt Freq def2-TZVPP def2/J RIJCOSX VeryTightSCF</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">PAL8 defgrid3 TightOpt</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">4096</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">geom</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">MaxIter 300</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"># MaxStep 0.1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">Calc_Hess true</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">chelpg</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">grid 0.1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">rmax 3.0</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-3.133255"
                              y3="1.609843"
                              z3="0.733067"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.879354"
                              y3="2.575476"
                              z3="0.59595"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-4.523106"
                              y3="1.266446"
                              z3="0.929311"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-4.580413"
                              y3="0.232435"
                              z3="1.268354"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-5.403506"
                              y3="1.367152"
                              z3="-0.306665"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-6.588242"
                              y3="1.20914"
                              z3="-0.281179"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-2.233516"
                              y3="0.674529"
                              z3="0.380184"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.836653"
                              y3="1.189839"
                              z3="-0.004736"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-2.467158"
                              y3="-0.52355"
                              z3="0.354408"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.000906"
                              y3="-0.000375"
                              z3="-0.014119"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.464694"
                              y3="1.889147"
                              z3="0.746004"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.811215"
                              y3="1.87046"
                              z3="-1.384393"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.533706"
                              y3="-0.860982"
                              z3="0.028867"/>
                        <atom elementType="H"
                              id="a14"
                              x3="0.22957"
                              y3="2.061608"
                              z3="-1.641236"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.232211"
                              y3="1.207613"
                              z3="-2.139638"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-4.71677"
                              y3="1.642958"
                              z3="-1.439803"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.36626"
                              y3="1.6587"
                              z3="-2.15567"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-4.965574"
                              y3="1.894708"
                              z3="1.701673"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-1.629178"
                              y3="3.481551"
                              z3="-1.452636"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-2.853934"
                              y3="3.027029"
                              z3="-1.73715"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.321955"
                              y3="0.01278"
                              z3="-0.001427"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.964729"
                              y3="1.082742"
                              z3="0.017284"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.017765"
                              y3="-1.334731"
                              z3="-0.037789"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.326174"
                              y3="-2.104005"
                              z3="0.307115"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.22507"
                              y3="-1.566046"
                              z3="-1.08769"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.301422"
                              y3="-1.418676"
                              z3="0.801328"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.531052"
                              y3="-2.472233"
                              z3="0.960156"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.13927"
                              y3="-0.984273"
                              z3="1.790599"/>
                        <atom elementType="C"
                              id="a29"
                              x3="4.564468"
                              y3="-0.801223"
                              z3="0.191326"/>
                        <atom elementType="H"
                              id="a30"
                              x3="5.415606"
                              y3="-1.043999"
                              z3="0.831033"/>
                        <atom elementType="N"
                              id="a31"
                              x3="4.482782"
                              y3="0.683026"
                              z3="0.058492"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.940291"
                              y3="0.947075"
                              z3="-0.820161"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.425988"
                              y3="0.958833"
                              z3="0.016396"/>
                        <atom elementType="C"
                              id="a34"
                              x3="4.898601"
                              y3="-1.328958"
                              z3="-1.202745"/>
                        <atom elementType="O"
                              id="a35"
                              x3="5.180207"
                              y3="-0.600638"
                              z3="-2.116759"/>
                        <atom elementType="O"
                              id="a36"
                              x3="4.85779"
                              y3="-2.654109"
                              z3="-1.256344"/>
                        <atom elementType="H"
                              id="a37"
                              x3="5.121288"
                              y3="-2.94129"
                              z3="-2.1426"/>
                        <atom elementType="H"
                              id="a38"
                              x3="4.927457"
                              y3="1.16621"
                              z3="0.833272"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-3.122408"
                              y3="1.611486"
                              z3="0.737054"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.862686"
                              y3="2.578573"
                              z3="0.623634"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-4.512179"
                              y3="1.2751"
                              z3="0.942075"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-4.575531"
                              y3="0.251846"
                              z3="1.310213"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-5.394251"
                              y3="1.347678"
                              z3="-0.294528"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-6.577288"
                              y3="1.177347"
                              z3="-0.262409"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-2.234054"
                              y3="0.676765"
                              z3="0.35664"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.835765"
                              y3="1.189129"
                              z3="-0.019632"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-2.478908"
                              y3="-0.518232"
                              z3="0.302719"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.001691"
                              y3="-0.000621"
                              z3="-0.026016"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.468433"
                              y3="1.88863"
                              z3="0.732552"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.809278"
                              y3="1.868063"
                              z3="-1.399295"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.529947"
                              y3="-0.864603"
                              z3="-0.001568"/>
                        <atom elementType="H"
                              id="a14"
                              x3="0.232276"
                              y3="2.0421"
                              z3="-1.664554"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.244679"
                              y3="1.21104"
                              z3="-2.151115"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-4.714257"
                              y3="1.620185"
                              z3="-1.431849"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.366207"
                              y3="1.623405"
                              z3="-2.145783"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-4.951105"
                              y3="1.927148"
                              z3="1.696112"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-1.605711"
                              y3="3.48934"
                              z3="-1.458752"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-2.838407"
                              y3="3.05441"
                              z3="-1.739819"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.321357"
                              y3="0.012202"
                              z3="0.000097"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.964298"
                              y3="1.083904"
                              z3="0.036677"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.019378"
                              y3="-1.332969"
                              z3="-0.044699"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.327614"
                              y3="-2.107151"
                              z3="0.287552"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.232817"
                              y3="-1.550584"
                              z3="-1.096028"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.296783"
                              y3="-1.418042"
                              z3="0.802946"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.521681"
                              y3="-2.470585"
                              z3="0.971886"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.129559"
                              y3="-0.974398"
                              z3="1.787009"/>
                        <atom elementType="C"
                              id="a29"
                              x3="4.561001"
                              y3="-0.802684"
                              z3="0.194558"/>
                        <atom elementType="H"
                              id="a30"
                              x3="5.412754"
                              y3="-1.053135"
                              z3="0.830029"/>
                        <atom elementType="N"
                              id="a31"
                              x3="4.476724"
                              y3="0.680929"
                              z3="0.073275"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.933676"
                              y3="0.957732"
                              z3="-0.800755"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.403098"
                              y3="0.957936"
                              z3="0.034546"/>
                        <atom elementType="C"
                              id="a34"
                              x3="4.886962"
                              y3="-1.325812"
                              z3="-1.201953"/>
                        <atom elementType="O"
                              id="a35"
                              x3="5.14971"
                              y3="-0.596725"
                              z3="-2.120926"/>
                        <atom elementType="O"
                              id="a36"
                              x3="4.861919"
                              y3="-2.651875"
                              z3="-1.252137"/>
                        <atom elementType="H"
                              id="a37"
                              x3="5.121658"
                              y3="-2.939096"
                              z3="-2.139483"/>
                        <atom elementType="H"
                              id="a38"
                              x3="4.919782"
                              y3="1.155777"
                              z3="0.853804"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-3.107674"
                              y3="1.616876"
                              z3="0.74646"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.834146"
                              y3="2.584116"
                              z3="0.668829"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-4.498572"
                              y3="1.294456"
                              z3="0.962817"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-4.572232"
                              y3="0.290214"
                              z3="1.378851"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-5.382084"
                              y3="1.318801"
                              z3="-0.275066"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-6.561385"
                              y3="1.121912"
                              z3="-0.23454"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-2.240133"
                              y3="0.681232"
                              z3="0.321799"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.838339"
                              y3="1.184345"
                              z3="-0.045316"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-2.508262"
                              y3="-0.506122"
                              z3="0.222226"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-0.004564"
                              y3="-0.007112"
                              z3="-0.051795"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.470374"
                              y3="1.882217"
                              z3="0.708145"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.812321"
                              y3="1.864424"
                              z3="-1.424316"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.533035"
                              y3="-0.873835"
                              z3="-0.057898"/>
                        <atom elementType="H"
                              id="a14"
                              x3="0.229801"
                              y3="2.014766"
                              z3="-1.703317"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.271901"
                              y3="1.218737"
                              z3="-2.171973"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-4.71211"
                              y3="1.588904"
                              z3="-1.418536"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.366986"
                              y3="1.566221"
                              z3="-2.130218"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-4.932245"
                              y3="1.985395"
                              z3="1.685002"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-1.576122"
                              y3="3.502508"
                              z3="-1.4658"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-2.821865"
                              y3="3.096727"
                              z3="-1.737018"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.315638"
                              y3="0.008485"
                              z3="-0.000302"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.955922"
                              y3="1.079444"
                              z3="0.066797"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.018715"
                              y3="-1.334079"
                              z3="-0.054593"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.328368"
                              y3="-2.116708"
                              z3="0.261099"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.242848"
                              y3="-1.535599"
                              z3="-1.107208"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.288032"
                              y3="-1.417856"
                              z3="0.805519"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.510028"
                              y3="-2.469216"
                              z3="0.98626"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.112651"
                              y3="-0.964045"
                              z3="1.783813"/>
                        <atom elementType="C"
                              id="a29"
                              x3="4.557166"
                              y3="-0.805693"
                              z3="0.202985"/>
                        <atom elementType="H"
                              id="a30"
                              x3="5.408199"
                              y3="-1.065079"
                              z3="0.835887"/>
                        <atom elementType="N"
                              id="a31"
                              x3="4.476669"
                              y3="0.680123"
                              z3="0.095955"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.931965"
                              y3="0.968884"
                              z3="-0.7759"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.413002"
                              y3="0.957542"
                              z3="0.062205"/>
                        <atom elementType="C"
                              id="a34"
                              x3="4.875089"
                              y3="-1.31943"
                              z3="-1.198118"/>
                        <atom elementType="O"
                              id="a35"
                              x3="5.106811"
                              y3="-0.585023"
                              z3="-2.121937"/>
                        <atom elementType="O"
                              id="a36"
                              x3="4.877851"
                              y3="-2.645771"
                              z3="-1.245664"/>
                        <atom elementType="H"
                              id="a37"
                              x3="5.129667"
                              y3="-2.931279"
                              z3="-2.136447"/>
                        <atom elementType="H"
                              id="a38"
                              x3="4.919572"
                              y3="1.144732"
                              z3="0.883391"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-3.098173"
                              y3="1.62321"
                              z3="0.753721"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.816527"
                              y3="2.588677"
                              z3="0.688932"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-4.490314"
                              y3="1.307475"
                              z3="0.973467"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-4.569234"
                              y3="0.314286"
                              z3="1.414455"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-5.371616"
                              y3="1.304373"
                              z3="-0.266464"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-6.546426"
                              y3="1.082959"
                              z3="-0.226355"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-2.240608"
                              y3="0.68623"
                              z3="0.312075"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.837469"
                              y3="1.182666"
                              z3="-0.058883"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-2.520338"
                              y3="-0.496602"
                              z3="0.196067"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-0.00828"
                              y3="-0.012333"
                              z3="-0.07045"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.460663"
                              y3="1.877073"
                              z3="0.693287"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.815007"
                              y3="1.865761"
                              z3="-1.436682"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.538709"
                              y3="-0.876915"
                              z3="-0.089026"/>
                        <atom elementType="H"
                              id="a14"
                              x3="0.226088"
                              y3="2.011528"
                              z3="-1.722158"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.28415"
                              y3="1.225367"
                              z3="-2.183033"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-4.705877"
                              y3="1.58218"
                              z3="-1.410242"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.358847"
                              y3="1.540571"
                              z3="-2.122481"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-4.92275"
                              y3="2.017942"
                              z3="1.677393"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-1.569715"
                              y3="3.50815"
                              z3="-1.467108"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-2.819805"
                              y3="3.109905"
                              z3="-1.728455"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.311263"
                              y3="0.002336"
                              z3="-0.006263"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.948819"
                              y3="1.074149"
                              z3="0.073572"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.016617"
                              y3="-1.33903"
                              z3="-0.059994"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.325507"
                              y3="-2.123109"
                              z3="0.250678"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.246364"
                              y3="-1.538555"
                              z3="-1.111867"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.283042"
                              y3="-1.423072"
                              z3="0.805065"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.507406"
                              y3="-2.474651"
                              z3="0.982041"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.102654"
                              y3="-0.973875"
                              z3="1.784626"/>
                        <atom elementType="C"
                              id="a29"
                              x3="4.553265"
                              y3="-0.804792"
                              z3="0.209666"/>
                        <atom elementType="H"
                              id="a30"
                              x3="5.40241"
                              y3="-1.062549"
                              z3="0.845726"/>
                        <atom elementType="N"
                              id="a31"
                              x3="4.467785"
                              y3="0.680941"
                              z3="0.104486"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.919763"
                              y3="0.971803"
                              z3="-0.768074"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.400959"
                              y3="0.955725"
                              z3="0.072335"/>
                        <atom elementType="C"
                              id="a34"
                              x3="4.875139"
                              y3="-1.315377"
                              z3="-1.191864"/>
                        <atom elementType="O"
                              id="a35"
                              x3="5.091598"
                              y3="-0.578542"
                              z3="-2.117143"/>
                        <atom elementType="O"
                              id="a36"
                              x3="4.895113"
                              y3="-2.641689"
                              z3="-1.238623"/>
                        <atom elementType="H"
                              id="a37"
                              x3="5.14278"
                              y3="-2.924139"
                              z3="-2.131315"/>
                        <atom elementType="H"
                              id="a38"
                              x3="4.911581"
                              y3="1.146138"
                              z3="0.890962"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-3.088837"
                              y3="1.632676"
                              z3="0.761444"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.799931"
                              y3="2.596232"
                              z3="0.704135"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-4.482184"
                              y3="1.323259"
                              z3="0.983777"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-4.566884"
                              y3="0.344374"
                              z3="1.454488"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-5.357642"
                              y3="1.28491"
                              z3="-0.25983"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-6.523786"
                              y3="1.021676"
                              z3="-0.224047"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-2.240668"
                              y3="0.693145"
                              z3="0.307233"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.83706"
                              y3="1.182063"
                              z3="-0.070798"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-2.531249"
                              y3="-0.485974"
                              z3="0.181991"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-0.012998"
                              y3="-0.016723"
                              z3="-0.089498"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.44987"
                              y3="1.872339"
                              z3="0.679727"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.819222"
                              y3="1.868586"
                              z3="-1.446987"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.546288"
                              y3="-0.878945"
                              z3="-0.116964"/>
                        <atom elementType="H"
                              id="a14"
                              x3="0.220695"
                              y3="2.012662"
                              z3="-1.737722"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.294903"
                              y3="1.2321"
                              z3="-2.192558"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-4.698271"
                              y3="1.586532"
                              z3="-1.401147"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.346198"
                              y3="1.519363"
                              z3="-2.115863"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-4.915768"
                              y3="2.056124"
                              z3="1.663843"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-1.569035"
                              y3="3.513272"
                              z3="-1.468177"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-2.822783"
                              y3="3.11831"
                              z3="-1.71607"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.306012"
                              y3="-0.003717"
                              z3="-0.014088"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.941323"
                              y3="1.068455"
                              z3="0.077144"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.012901"
                              y3="-1.344322"
                              z3="-0.067435"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.320689"
                              y3="-2.128941"
                              z3="0.239596"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.247425"
                              y3="-1.543247"
                              z3="-1.118378"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.276282"
                              y3="-1.429889"
                              z3="0.802362"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.503717"
                              y3="-2.482175"
                              z3="0.97152"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.09052"
                              y3="-0.989466"
                              z3="1.78484"/>
                        <atom elementType="C"
                              id="a29"
                              x3="4.548154"
                              y3="-0.804613"
                              z3="0.216674"/>
                        <atom elementType="H"
                              id="a30"
                              x3="5.393854"
                              y3="-1.060059"
                              z3="0.858082"/>
                        <atom elementType="N"
                              id="a31"
                              x3="4.458418"
                              y3="0.680993"
                              z3="0.111961"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.905649"
                              y3="0.971438"
                              z3="-0.763129"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.390744"
                              y3="0.952991"
                              z3="0.081667"/>
                        <atom elementType="C"
                              id="a34"
                              x3="4.877506"
                              y3="-1.311876"
                              z3="-1.184419"/>
                        <atom elementType="O"
                              id="a35"
                              x3="5.079517"
                              y3="-0.572119"
                              z3="-2.110608"/>
                        <atom elementType="O"
                              id="a36"
                              x3="4.917166"
                              y3="-2.637649"
                              z3="-1.230858"/>
                        <atom elementType="H"
                              id="a37"
                              x3="5.162195"
                              y3="-2.916208"
                              z3="-2.125412"/>
                        <atom elementType="H"
                              id="a38"
                              x3="4.904454"
                              y3="1.148642"
                              z3="0.895583"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-3.082913"
                              y3="1.64351"
                              z3="0.76809"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.791082"
                              y3="2.606092"
                              z3="0.711131"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-4.476946"
                              y3="1.336778"
                              z3="0.990462"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-4.565656"
                              y3="0.373568"
                              z3="1.491407"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-5.342463"
                              y3="1.25837"
                              z3="-0.258282"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-6.495466"
                              y3="0.942312"
                              z3="-0.229996"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-2.240432"
                              y3="0.701902"
                              z3="0.307679"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.836888"
                              y3="1.185839"
                              z3="-0.075739"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-2.537738"
                              y3="-0.475223"
                              z3="0.179913"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-0.016499"
                              y3="-0.015522"
                              z3="-0.099933"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.443066"
                              y3="1.873386"
                              z3="0.673723"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.822559"
                              y3="1.874305"
                              z3="-1.451008"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.551873"
                              y3="-0.876105"
                              z3="-0.131442"/>
                        <atom elementType="H"
                              id="a14"
                              x3="0.216612"
                              y3="2.018941"
                              z3="-1.744266"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.300321"
                              y3="1.23891"
                              z3="-2.19619"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-4.691756"
                              y3="1.595272"
                              z3="-1.39486"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.332166"
                              y3="1.501539"
                              z3="-2.113267"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-4.915572"
                              y3="2.091124"
                              z3="1.643516"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-1.57203"
                              y3="3.519129"
                              z3="-1.468349"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-2.827851"
                              y3="3.123596"
                              z3="-1.704548"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.30226"
                              y3="-0.004946"
                              z3="-0.019099"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.937597"
                              y3="1.066482"
                              z3="0.079624"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.008438"
                              y3="-1.345874"
                              z3="-0.07477"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.314548"
                              y3="-2.130533"
                              z3="0.228453"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.245743"
                              y3="-1.542584"
                              z3="-1.125516"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.269386"
                              y3="-1.435829"
                              z3="0.79827"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.497182"
                              y3="-2.489181"
                              z3="0.960497"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.080417"
                              y3="-1.002678"
                              z3="1.783316"/>
                        <atom elementType="C"
                              id="a29"
                              x3="4.543481"
                              y3="-0.807204"
                              z3="0.220446"/>
                        <atom elementType="H"
                              id="a30"
                              x3="5.385854"
                              y3="-1.062643"
                              z3="0.866099"/>
                        <atom elementType="N"
                              id="a31"
                              x3="4.4530"
                              y3="0.67845"
                              z3="0.116645"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.896246"
                              y3="0.968059"
                              z3="-0.760752"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.385317"
                              y3="0.950274"
                              z3="0.088588"/>
                        <atom elementType="C"
                              id="a34"
                              x3="4.878621"
                              y3="-1.311969"
                              z3="-1.180192"/>
                        <atom elementType="O"
                              id="a35"
                              x3="5.07175"
                              y3="-0.570213"
                              z3="-2.106713"/>
                        <atom elementType="O"
                              id="a36"
                              x3="4.93176"
                              y3="-2.637174"
                              z3="-1.226624"/>
                        <atom elementType="H"
                              id="a37"
                              x3="5.176532"
                              y3="-2.912976"
                              z3="-2.122072"/>
                        <atom elementType="H"
                              id="a38"
                              x3="4.902181"
                              y3="1.14703"
                              z3="0.897833"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-3.079528"
                              y3="1.661006"
                              z3="0.776321"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.788828"
                              y3="2.623573"
                              z3="0.714259"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-4.4740"
                              y3="1.35226"
                              z3="0.99454"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-4.566154"
                              y3="0.414246"
                              z3="1.539993"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-5.318822"
                              y3="1.208678"
                              z3="-0.262681"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-6.444538"
                              y3="0.805916"
                              z3="-0.247506"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-2.239811"
                              y3="0.718145"
                              z3="0.313672"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.836251"
                              y3="1.198232"
                              z3="-0.073269"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-2.541892"
                              y3="-0.457893"
                              z3="0.186283"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-0.01959"
                              y3="-0.005602"
                              z3="-0.102607"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.437929"
                              y3="1.883357"
                              z3="0.675943"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.824223"
                              y3="1.88817"
                              z3="-1.447844"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.557593"
                              y3="-0.864483"
                              z3="-0.136049"/>
                        <atom elementType="H"
                              id="a14"
                              x3="0.21456"
                              y3="2.035644"
                              z3="-1.741177"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.300245"
                              y3="1.251751"
                              z3="-2.193267"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-4.686373"
                              y3="1.604732"
                              z3="-1.390899"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.312662"
                              y3="1.471217"
                              z3="-2.115381"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-4.925658"
                              y3="2.135763"
                              z3="1.603274"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-1.577614"
                              y3="3.53113"
                              z3="-1.465252"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-2.834205"
                              y3="3.131554"
                              z3="-1.690699"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.299198"
                              y3="0.000301"
                              z3="-0.021129"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.937823"
                              y3="1.069139"
                              z3="0.083532"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.001169"
                              y3="-1.342599"
                              z3="-0.08367"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.304015"
                              y3="-2.12672"
                              z3="0.21337"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.240016"
                              y3="-1.533622"
                              z3="-1.135126"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.259786"
                              y3="-1.442578"
                              z3="0.791623"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.4839"
                              y3="-2.497839"
                              z3="0.946576"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.069907"
                              y3="-1.016169"
                              z3="1.779377"/>
                        <atom elementType="C"
                              id="a29"
                              x3="4.537704"
                              y3="-0.814938"
                              z3="0.221034"/>
                        <atom elementType="H"
                              id="a30"
                              x3="5.376358"
                              y3="-1.073709"
                              z3="0.870071"/>
                        <atom elementType="N"
                              id="a31"
                              x3="4.451163"
                              y3="0.671135"
                              z3="0.119467"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.890923"
                              y3="0.959635"
                              z3="-0.760115"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.384641"
                              y3="0.946617"
                              z3="0.094901"/>
                        <atom elementType="C"
                              id="a34"
                              x3="4.876628"
                              y3="-1.317549"
                              z3="-1.179434"/>
                        <atom elementType="O"
                              id="a35"
                              x3="5.064912"
                              y3="-0.574144"
                              z3="-2.105724"/>
                        <atom elementType="O"
                              id="a36"
                              x3="4.937786"
                              y3="-2.642279"
                              z3="-1.226536"/>
                        <atom elementType="H"
                              id="a37"
                              x3="5.183573"
                              y3="-2.916011"
                              z3="-2.122355"/>
                        <atom elementType="H"
                              id="a38"
                              x3="4.9055"
                              y3="1.138148"
                              z3="0.898562"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-3.08525"
                              y3="1.66626"
                              z3="0.776522"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.799761"
                              y3="2.630061"
                              z3="0.708383"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-4.479453"
                              y3="1.35147"
                              z3="0.989486"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-4.56986"
                              y3="0.419581"
                              z3="1.545427"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-5.313491"
                              y3="1.188387"
                              z3="-0.272609"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-6.428758"
                              y3="0.757295"
                              z3="-0.265982"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-2.239887"
                              y3="0.724666"
                              z3="0.321816"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.835935"
                              y3="1.207209"
                              z3="-0.061387"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-2.537585"
                              y3="-0.453131"
                              z3="0.199162"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-0.018435"
                              y3="0.003968"
                              z3="-0.088707"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.441594"
                              y3="1.893318"
                              z3="0.689109"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.82101"
                              y3="1.896071"
                              z3="-1.436495"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.556771"
                              y3="-0.855055"
                              z3="-0.118145"/>
                        <atom elementType="H"
                              id="a14"
                              x3="0.218484"
                              y3="2.046948"
                              z3="-1.725453"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.290969"
                              y3="1.256551"
                              z3="-2.183095"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-4.684632"
                              y3="1.605697"
                              z3="-1.395474"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.30376"
                              y3="1.461915"
                              z3="-2.124152"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-4.939572"
                              y3="2.140279"
                              z3="1.585018"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-1.580694"
                              y3="3.536059"
                              z3="-1.460254"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-2.834763"
                              y3="3.131515"
                              z3="-1.691273"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.300844"
                              y3="0.00789"
                              z3="-0.015361"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.943321"
                              y3="1.07488"
                              z3="0.084285"/>
                        <atom elementType="C"
                              id="a23"
                              x3="1.998893"
                              y3="-1.336883"
                              z3="-0.082335"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.30054"
                              y3="-2.120045"
                              z3="0.214256"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.234594"
                              y3="-1.525409"
                              z3="-1.134949"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.259206"
                              y3="-1.441926"
                              z3="0.789717"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.478984"
                              y3="-2.497964"
                              z3="0.945368"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.073778"
                              y3="-1.013533"
                              z3="1.777461"/>
                        <atom elementType="C"
                              id="a29"
                              x3="4.537838"
                              y3="-0.819856"
                              z3="0.21528"/>
                        <atom elementType="H"
                              id="a30"
                              x3="5.377357"
                              y3="-1.081925"
                              z3="0.861922"/>
                        <atom elementType="N"
                              id="a31"
                              x3="4.456658"
                              y3="0.666562"
                              z3="0.114322"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.89773"
                              y3="0.954244"
                              z3="-0.764942"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.39153"
                              y3="0.946341"
                              z3="0.090994"/>
                        <atom elementType="C"
                              id="a34"
                              x3="4.872574"
                              y3="-1.323828"
                              z3="-1.185698"/>
                        <atom elementType="O"
                              id="a35"
                              x3="5.068787"
                              y3="-0.581254"
                              z3="-2.111047"/>
                        <atom elementType="O"
                              id="a36"
                              x3="4.922523"
                              y3="-2.648992"
                              z3="-1.233913"/>
                        <atom elementType="H"
                              id="a37"
                              x3="5.16929"
                              y3="-2.924185"
                              z3="-2.129058"/>
                        <atom elementType="H"
                              id="a38"
                              x3="4.912891"
                              y3="1.131035"
                              z3="0.893879"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-3.092643"
                              y3="1.670352"
                              z3="0.77718"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.813456"
                              y3="2.635866"
                              z3="0.705656"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-4.486419"
                              y3="1.347418"
                              z3="0.981524"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-4.57493"
                              y3="0.421268"
                              z3="1.54707"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-5.307113"
                              y3="1.164323"
                              z3="-0.286587"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-6.413462"
                              y3="0.710725"
                              z3="-0.28866"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-2.239992"
                              y3="0.731938"
                              z3="0.329927"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.835054"
                              y3="1.218502"
                              z3="-0.045117"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-2.532093"
                              y3="-0.44756"
                              z3="0.208441"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-0.016385"
                              y3="0.016186"
                              z3="-0.068923"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.447491"
                              y3="1.905533"
                              z3="0.708188"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.814324"
                              y3="1.907097"
                              z3="-1.420317"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.555058"
                              y3="-0.843054"
                              z3="-0.094831"/>
                        <atom elementType="H"
                              id="a14"
                              x3="0.226429"
                              y3="2.060908"
                              z3="-1.702957"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.277259"
                              y3="1.265156"
                              z3="-2.16921"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-4.677835"
                              y3="1.594246"
                              z3="-1.40462"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.289104"
                              y3="1.440876"
                              z3="-2.138019"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-4.957288"
                              y3="2.140013"
                              z3="1.563472"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-1.579721"
                              y3="3.544368"
                              z3="-1.450454"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-2.829968"
                              y3="3.135912"
                              z3="-1.695305"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.303344"
                              y3="0.01785"
                              z3="-0.005963"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.950578"
                              y3="1.082676"
                              z3="0.086093"/>
                        <atom elementType="C"
                              id="a23"
                              x3="1.996284"
                              y3="-1.329345"
                              z3="-0.0769"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.296805"
                              y3="-2.11087"
                              z3="0.221144"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.22682"
                              y3="-1.51641"
                              z3="-1.130918"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.259764"
                              y3="-1.438696"
                              z3="0.789709"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.473966"
                              y3="-2.495196"
                              z3="0.949469"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.081572"
                              y3="-1.004355"
                              z3="1.776214"/>
                        <atom elementType="C"
                              id="a29"
                              x3="4.538035"
                              y3="-0.825218"
                              z3="0.206311"/>
                        <atom elementType="H"
                              id="a30"
                              x3="5.380673"
                              y3="-1.092138"
                              z3="0.846994"/>
                        <atom elementType="N"
                              id="a31"
                              x3="4.46437"
                              y3="0.661653"
                              z3="0.106614"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.90876"
                              y3="0.949042"
                              z3="-0.771131"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.400917"
                              y3="0.947071"
                              z3="0.084217"/>
                        <atom elementType="C"
                              id="a34"
                              x3="4.862673"
                              y3="-1.331266"
                              z3="-1.196269"/>
                        <atom elementType="O"
                              id="a35"
                              x3="5.071373"
                              y3="-0.590473"
                              z3="-2.120317"/>
                        <atom elementType="O"
                              id="a36"
                              x3="4.891728"
                              y3="-2.657043"
                              z3="-1.24655"/>
                        <atom elementType="H"
                              id="a37"
                              x3="5.137413"
                              y3="-2.935112"
                              z3="-2.141155"/>
                        <atom elementType="H"
                              id="a38"
                              x3="4.921737"
                              y3="1.121974"
                              z3="0.888055"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-3.094422"
                              y3="1.671795"
                              z3="0.777962"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.816195"
                              y3="2.637679"
                              z3="0.707936"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-4.488265"
                              y3="1.346661"
                              z3="0.978701"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-4.577296"
                              y3="0.423385"
                              z3="1.548847"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-5.303619"
                              y3="1.155381"
                              z3="-0.291643"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-6.407261"
                              y3="0.695269"
                              z3="-0.2961"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-2.240062"
                              y3="0.734516"
                              z3="0.33177"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.834534"
                              y3="1.221869"
                              z3="-0.040323"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-2.531384"
                              y3="-0.445021"
                              z3="0.208531"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-0.016044"
                              y3="0.019406"
                              z3="-0.063764"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.448449"
                              y3="1.908236"
                              z3="0.714381"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.811516"
                              y3="1.911815"
                              z3="-1.414815"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.555275"
                              y3="-0.839499"
                              z3="-0.089596"/>
                        <atom elementType="H"
                              id="a14"
                              x3="0.229687"
                              y3="2.066106"
                              z3="-1.695464"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.27311"
                              y3="1.270548"
                              z3="-2.165106"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-4.673361"
                              y3="1.586392"
                              z3="-1.408662"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.281399"
                              y3="1.427766"
                              z3="-2.143608"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-4.963029"
                              y3="2.141398"
                              z3="1.554577"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-1.577446"
                              y3="3.548865"
                              z3="-1.444562"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-2.826404"
                              y3="3.140439"
                              z3="-1.695901"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.303761"
                              y3="0.020021"
                              z3="-0.00286"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.952347"
                              y3="1.084206"
                              z3="0.087112"/>
                        <atom elementType="C"
                              id="a23"
                              x3="1.995006"
                              y3="-1.328061"
                              z3="-0.073409"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.295278"
                              y3="-2.108395"
                              z3="0.227159"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.223046"
                              y3="-1.516844"
                              z3="-1.127658"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.26029"
                              y3="-1.43758"
                              z3="0.790507"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.473532"
                              y3="-2.494054"
                              z3="0.951635"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.084884"
                              y3="-1.001261"
                              z3="1.776659"/>
                        <atom elementType="C"
                              id="a29"
                              x3="4.537747"
                              y3="-0.826338"
                              z3="0.203153"/>
                        <atom elementType="H"
                              id="a30"
                              x3="5.382025"
                              y3="-1.09449"
                              z3="0.841211"/>
                        <atom elementType="N"
                              id="a31"
                              x3="4.466068"
                              y3="0.660652"
                              z3="0.103803"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.911361"
                              y3="0.947898"
                              z3="-0.773509"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.402887"
                              y3="0.947349"
                              z3="0.081819"/>
                        <atom elementType="C"
                              id="a34"
                              x3="4.858058"
                              y3="-1.332898"
                              z3="-1.200274"/>
                        <atom elementType="O"
                              id="a35"
                              x3="5.070572"
                              y3="-0.592551"
                              z3="-2.12377"/>
                        <atom elementType="O"
                              id="a36"
                              x3="4.879384"
                              y3="-2.658816"
                              z3="-1.251731"/>
                        <atom elementType="H"
                              id="a37"
                              x3="5.123098"
                              y3="-2.93756"
                              z3="-2.146657"/>
                        <atom elementType="H"
                              id="a38"
                              x3="4.923688"
                              y3="1.119931"
                              z3="0.885726"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-3.095416"
                              y3="1.672532"
                              z3="0.77839"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.816946"
                              y3="2.638489"
                              z3="0.710854"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-4.489512"
                              y3="1.346588"
                              z3="0.976235"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-4.579667"
                              y3="0.42528"
                              z3="1.54943"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-5.300909"
                              y3="1.150176"
                              z3="-0.295847"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-6.403568"
                              y3="0.687752"
                              z3="-0.301989"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-2.240233"
                              y3="0.735799"
                              z3="0.332802"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.834125"
                              y3="1.223274"
                              z3="-0.037134"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-2.531567"
                              y3="-0.443556"
                              z3="0.207789"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-0.016093"
                              y3="0.020469"
                              z3="-0.060839"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.448567"
                              y3="1.908589"
                              z3="0.718822"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.809362"
                              y3="1.915064"
                              z3="-1.410674"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.555962"
                              y3="-0.838016"
                              z3="-0.08682"/>
                        <atom elementType="H"
                              id="a14"
                              x3="0.23217"
                              y3="2.069282"
                              z3="-1.690069"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.27073"
                              y3="1.275257"
                              z3="-2.16234"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-4.66847"
                              y3="1.579244"
                              z3="-1.412324"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.273773"
                              y3="1.416279"
                              z3="-2.14855"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-4.966726"
                              y3="2.14293"
                              z3="1.547879"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-1.57466"
                              y3="3.552477"
                              z3="-1.438518"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-2.82275"
                              y3="3.145094"
                              z3="-1.69567"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.30372"
                              y3="0.020357"
                              z3="-0.000303"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.952915"
                              y3="1.084271"
                              z3="0.088383"/>
                        <atom elementType="C"
                              id="a23"
                              x3="1.993961"
                              y3="-1.328338"
                              z3="-0.069226"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.294368"
                              y3="-2.107259"
                              z3="0.235347"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.219127"
                              y3="-1.520437"
                              z3="-1.12348"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.261384"
                              y3="-1.436769"
                              z3="0.791661"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.474927"
                              y3="-2.493076"
                              z3="0.953487"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.088412"
                              y3="-0.999308"
                              z3="1.777748"/>
                        <atom elementType="C"
                              id="a29"
                              x3="4.537505"
                              y3="-0.826347"
                              z3="0.20059"/>
                        <atom elementType="H"
                              id="a30"
                              x3="5.383484"
                              y3="-1.094882"
                              z3="0.836268"/>
                        <atom elementType="N"
                              id="a31"
                              x3="4.466567"
                              y3="0.660683"
                              z3="0.101375"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.911731"
                              y3="0.947723"
                              z3="-0.776052"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.403446"
                              y3="0.947638"
                              z3="0.080262"/>
                        <atom elementType="C"
                              id="a34"
                              x3="4.854072"
                              y3="-1.333054"
                              z3="-1.20368"/>
                        <atom elementType="O"
                              id="a35"
                              x3="5.068475"
                              y3="-0.592785"
                              z3="-2.126768"/>
                        <atom elementType="O"
                              id="a36"
                              x3="4.87023"
                              y3="-2.659021"
                              z3="-1.256291"/>
                        <atom elementType="H"
                              id="a37"
                              x3="5.111493"
                              y3="-2.937863"
                              z3="-2.151835"/>
                        <atom elementType="H"
                              id="a38"
                              x3="4.924695"
                              y3="1.119678"
                              z3="0.883168"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-3.095679"
                              y3="1.672555"
                              z3="0.778347"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.816664"
                              y3="2.638404"
                              z3="0.711703"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-4.490037"
                              y3="1.347042"
                              z3="0.975025"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-4.581106"
                              y3="0.426262"
                              z3="1.548941"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-5.300101"
                              y3="1.149691"
                              z3="-0.297772"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-6.40288"
                              y3="0.687573"
                              z3="-0.304667"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-2.240436"
                              y3="0.735645"
                              z3="0.333288"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.834071"
                              y3="1.222881"
                              z3="-0.035976"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-2.5320"
                              y3="-0.44362"
                              z3="0.207998"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-0.016271"
                              y3="0.019915"
                              z3="-0.059812"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.448527"
                              y3="1.90777"
                              z3="0.720379"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.808718"
                              y3="1.915353"
                              z3="-1.409168"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.556325"
                              y3="-0.838444"
                              z3="-0.085731"/>
                        <atom elementType="H"
                              id="a14"
                              x3="0.232924"
                              y3="2.069161"
                              z3="-1.688344"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.270425"
                              y3="1.276307"
                              z3="-2.161266"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-4.666298"
                              y3="1.577408"
                              z3="-1.41398"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-5.27056"
                              y3="1.413193"
                              z3="-2.150774"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-4.967677"
                              y3="2.143995"
                              z3="1.545461"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-1.573142"
                              y3="3.553208"
                              z3="-1.43606"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-2.82113"
                              y3="3.146729"
                              z3="-1.695081"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.303531"
                              y3="0.01973"
                              z3="0.001137"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.952633"
                              y3="1.083706"
                              z3="0.089629"/>
                        <atom elementType="C"
                              id="a23"
                              x3="1.993688"
                              y3="-1.329067"
                              z3="-0.066917"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.294423"
                              y3="-2.10738"
                              z3="0.239995"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.217219"
                              y3="-1.523013"
                              z3="-1.121174"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.262337"
                              y3="-1.4366"
                              z3="0.792249"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.476549"
                              y3="-2.492791"
                              z3="0.953978"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.090473"
                              y3="-0.999058"
                              z3="1.778494"/>
                        <atom elementType="C"
                              id="a29"
                              x3="4.537536"
                              y3="-0.825881"
                              z3="0.199463"/>
                        <atom elementType="H"
                              id="a30"
                              x3="5.384397"
                              y3="-1.094292"
                              z3="0.834025"/>
                        <atom elementType="N"
                              id="a31"
                              x3="4.466328"
                              y3="0.661141"
                              z3="0.100392"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.910489"
                              y3="0.948168"
                              z3="-0.777545"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.403152"
                              y3="0.947783"
                              z3="0.080383"/>
                        <atom elementType="C"
                              id="a34"
                              x3="4.852434"
                              y3="-1.332372"
                              z3="-1.205271"/>
                        <atom elementType="O"
                              id="a35"
                              x3="5.066132"
                              y3="-0.591901"
                              z3="-2.128354"/>
                        <atom elementType="O"
                              id="a36"
                              x3="4.868097"
                              y3="-2.658329"
                              z3="-1.258314"/>
                        <atom elementType="H"
                              id="a37"
                              x3="5.10813"
                              y3="-2.93691"
                              z3="-2.154267"/>
                        <atom elementType="H"
                              id="a38"
                              x3="4.925221"
                              y3="1.120252"
                              z3="0.881662"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.332191648027</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.337619348028</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.337913009240</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.338133502363</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.338198699333</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.338252590831</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.338294260509</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.338343931357</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.338371918944</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.338391110345</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.338394933420</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.338396886419</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.338397123422</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="38">0 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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="38">N H C H C O C C O N H C H H H O H H S H C O C H H C H H C H N H H C O O H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="38">0.318382 -0.031078 -0.038450 0.051360 -0.408836 0.129587 -0.357248 -0.119607 0.075313 0.360256 0.039963 -0.229850 -0.009971 0.013115 0.014822 0.317212 -0.066383 0.044448 0.477965 -0.142902 -0.310002 0.157545 -0.005176 0.046591 0.045966 -0.004552 0.049334 0.040384 -0.064565 0.051987 0.554472 0.024261 -0.099380 -0.419676 0.127495 0.379998 -0.044868 0.032089</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="38">0 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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="38">N H C H C O C C O N H C H H H O H H S H C O C H H C H H C H N H H C O O H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="38">7.2100 0.8161 6.0740 0.8616 5.7036 8.2812 5.7182 5.9551 8.3990 7.1508 0.8715 6.1959 0.8003 0.8658 0.8695 8.3047 0.7544 0.8536 16.1604 0.8670 5.7090 8.4244 6.1653 0.8660 0.8817 6.1978 0.8542 0.8660 6.0194 0.8470 7.1121 0.7801 0.7809 5.7107 8.3017 8.2553 0.7337 0.7820</array>
                     <array dataType="xsd:double" dictRef="o:za" size="38">7.0000 1.0000 6.0000 1.0000 6.0000 8.0000 6.0000 6.0000 8.0000 7.0000 1.0000 6.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 16.0000 1.0000 6.0000 8.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 7.0000 1.0000 1.0000 6.0000 8.0000 8.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="38">-0.2100 0.1839 -0.0740 0.1384 0.2964 -0.2812 0.2818 0.0449 -0.3990 -0.1508 0.1285 -0.1959 0.1997 0.1342 0.1305 -0.3047 0.2456 0.1464 -0.1604 0.1330 0.2910 -0.4244 -0.1653 0.1340 0.1183 -0.1978 0.1458 0.1340 -0.0194 0.1530 -0.1121 0.2199 0.2191 0.2893 -0.3017 -0.2553 0.2663 0.2180</array>
                     <array dataType="xsd:double" dictRef="o:va" size="38">3.2019 1.0482 3.7898 1.0218 4.2784 2.2329 4.2263 3.8189 2.1231 3.3102 1.0207 3.9485 1.0468 1.0094 1.0057 2.1278 1.0102 1.0001 2.1716 1.0296 4.1040 2.0907 3.8437 1.0048 1.0108 3.8813 1.0065 1.0011 3.9388 0.9973 3.4839 1.0169 1.1201 4.3211 2.1901 2.2555 0.9946 0.9833</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="38">3.2019 1.0482 3.7898 1.0218 4.2784 2.2329 4.2263 3.8189 2.1231 3.3102 1.0207 3.9485 1.0468 1.0094 1.0057 2.1278 1.0102 1.0001 2.1716 1.0296 4.1040 2.0907 3.8437 1.0048 1.0108 3.8813 1.0065 1.0011 3.9388 0.9973 3.4839 1.0169 1.1201 4.3211 2.1901 2.2555 0.9946 0.9833</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="38">0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="39">0.9343 0.8913 1.3145 0.9671 0.9328 0.9785 2.1490 1.1462 0.9375 1.9025 0.8990 1.0015 0.8905 0.1073 0.8966 1.4319 0.9840 0.9791 1.0256 0.9408 0.9924 1.6457 0.9452 0.3467 0.9854 0.9844 0.8985 0.9838 0.9831 0.9588 0.9741 0.9433 0.9563 0.9042 0.7194 0.9458 2.0241 1.2832 0.9326</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="39">0 1 0 2 0 6 2 3 2 4 2 17 4 5 4 15 6 7 6 8 7 9 7 10 7 11 8 12 9 12 9 20 11 13 11 14 11 18 15 16 18 19 20 21 20 22 21 32 22 23 22 24 22 25 25 26 25 27 25 28 28 29 28 30 28 33 30 31 30 32 30 37 33 34 33 35 35 36</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="38">0 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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="38">N H C H C O C C O N H C H H H O H H S H C O C H H C H H C H N H H C O O H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="38">-0.210001 0.183866 -0.073999 0.138422 0.296399 -0.281244 0.281825 0.044889 -0.398972 -0.150843 0.128513 -0.195917 0.199693 0.134250 0.130526 -0.304671 0.245585 0.146408 -0.160404 0.133043 0.290979 -0.424367 -0.165252 0.133953 0.118307 -0.197811 0.145756 0.133969 -0.019415 0.153010 -0.112137 0.219888 0.219150 0.289307 -0.301651 -0.255320 0.266259 0.218008</array>
                  </module>
               </module>
               <module cmlx:templateRef="irspectrum">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="108">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</array>
                  <array dataType="xsd:double" dictRef="cc:frequency" size="108">52.61 55.09 73.65 84.67 100.22 106.03 113.85 124.64 127.72 154.45 160.22 187.57 202.48 235.54 266.42 289.29 309.77 315.01 332.83 342.73 375.22 393.42 429.41 492.55 504.23 510.12 545.11 572.25 575.51 582.45 608.27 628.38 646.34 673.47 718.93 747.02 752.03 769.06 781.72 785.68 790.82 836.11 848.88 855.17 875.81 882.83 913.73 949.43 973.87 1021.83 1040.53 1053.55 1073.48 1080.96 1097.46 1121.18 1148.88 1194.80 1205.52 1220.52 1221.92 1232.63 1240.89 1267.09 1282.70 1310.80 1317.99 1321.91 1332.45 1352.14 1374.53 1377.53 1394.92 1408.52 1414.63 1442.37 1457.27 1471.80 1481.33 1490.43 1491.40 1504.91 1577.56 1604.68 1617.33 1673.51 1690.95 1710.12 1778.88 1814.96 1890.25 2615.13 2971.57 2992.93 3005.59 3011.27 3012.18 3013.66 3035.65 3047.22 3061.76 3066.96 3244.78 3313.02 3427.85 3438.08 3597.54 3601.54</array>
                  <array dataType="xsd:double" dictRef="o:t2" size="108">0.000458 0.000230 0.001199 0.000582 0.000701 0.001314 0.001465 0.000067 0.000181 0.003962 0.003173 0.001252 0.014392 0.014658 0.000231 0.006465 0.006896 0.001833 0.006990 0.007280 0.008898 0.002959 0.016880 0.017917 0.007067 0.002757 0.000644 0.000209 0.000246 0.002533 0.000160 0.004063 0.005873 0.002566 0.001178 0.001102 0.002925 0.000377 0.007006 0.008150 0.004130 0.002121 0.001330 0.004959 0.003966 0.001437 0.000076 0.000439 0.003465 0.000501 0.000355 0.003767 0.001715 0.000855 0.000438 0.004574 0.002108 0.004106 0.010706 0.013036 0.000531 0.001009 0.003438 0.009792 0.021835 0.013818 0.003767 0.014749 0.000635 0.002289 0.000406 0.000477 0.001665 0.000024 0.004586 0.003213 0.002022 0.000732 0.040661 0.000565 0.000969 0.002629 0.023212 0.009492 0.003551 0.002259 0.000600 0.007249 0.008323 0.013857 0.042362 0.001035 0.000019 0.000142 0.000002 0.000017 0.000162 0.000181 0.000057 0.000015 0.000029 0.000003 0.002307 0.004947 0.002023 0.001509 0.002852 0.001893</array>
                  <matrix cols="3"
                          dataType="xsd:double"
                          dictRef="cc:displacement"
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               </module>
               <module cmlx:templateRef="orbitalenergies">
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         <module dictRef="cc:finalization" id="finalization">
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                        inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1406.25582342</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">1753.19279663</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3159.44862005</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5391.14758356</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2231.69896351</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2806.90730224</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1400.65147882</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00400124</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">81.000003835608</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">81.000003835608</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">162.000007671217</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-105.324251752807</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-7.052675403637</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-112.376927156445</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">308.33</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1406.00545523</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1406.00451102</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1406.00451102</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.06604440</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-1406.07055542</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.26163623</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                            dictRef="cc:energy"
                            size="883"
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48.9164 49.0015 49.1283 49.3733 49.7018 50.2638 50.4753 50.5503 50.8810 51.2482 51.4072 51.5271 52.0041 52.0294 52.8129 52.9985 53.1888 53.3628 53.4817 53.6042 53.8925 54.0851 54.2771 54.6475 54.7548 54.8343 54.9851 55.2821 55.5637 55.8452 55.9619 56.0869 56.6631 56.9351 57.1934 57.4304 57.7502 57.9442 58.2454 58.9247 59.1649 59.1930 59.6042 60.1577 60.3562 60.6464 61.3553 61.5353 61.8166 62.1208 62.4605 62.7769 63.6631 63.7683 63.9997 64.0724 64.4494 64.8099 65.1516 65.8613 65.9855 66.3431 66.8497 67.1466 67.4352 67.5538 68.2068 68.2687 68.7471 68.8847 69.1822 69.3638 69.7811 69.9709 70.5061 70.6796 70.7706 70.9025 71.4695 71.6622 71.9297 71.9766 72.1005 72.3267 72.5238 72.7427 72.9362 73.3093 73.5203 73.6241 73.8964 74.1548 74.2809 74.8652 75.1094 75.3538 75.5383 76.0847 76.2577 76.3965 76.5244 76.7512 76.9117 77.1266 77.4703 77.5309 77.6556 78.0210 78.4004 78.6064 78.8197 78.9485 79.3042 79.4014 79.7491 80.0120 80.4087 80.5133 80.6103 80.8072 81.2189 81.5438 81.7513 81.8258 81.9968 82.2423 82.4466 82.7307 82.7872 83.0542 83.2655 83.3653 83.5557 83.6462 83.6880 83.7774 84.0506 84.2505 84.6718 84.9165 84.9714 85.0909 85.2824 85.3507 85.4716 85.7806 86.0209 86.1395 86.2744 86.5991 86.6695 86.8903 87.0527 87.3380 87.4937 87.6628 87.7729 87.8334 87.9170 88.2878 88.4170 88.4962 88.7039 88.8849 88.9690 89.1571 89.2358 89.7385 89.8398 90.1823 90.3429 90.3888 90.4313 90.7221 90.9109 90.9959 91.1540 91.2475 91.6061 91.7981 92.0723 92.1490 92.2242 92.4326 92.8464 93.0823 93.1016 93.2156 93.6809 93.7393 93.9690 94.2200 94.4268 94.5919 94.8657 94.9471 95.1326 95.4006 95.4915 95.7940 96.2737 96.5129 96.6168 96.7913 96.9704 97.1651 97.5000 97.6408 97.8442 98.0234 98.1507 98.3865 98.6424 98.7609 98.9276 99.0858 99.2823 99.4624 99.6825 99.9394 100.4154 100.4870 100.6878 100.8097 101.0200 101.2811 101.5314 101.6493 101.8320 102.0275 102.2977 102.4019 102.6050 103.1651 103.2824 103.6602 103.8151 104.1057 104.2940 104.5327 104.7527 104.8985 105.0221 105.2268 105.6442 105.8123 105.9290 106.5475 106.7030 106.7715 106.9718 107.2900 107.3206 107.6695 107.9383 108.0291 108.4390 108.6508 108.8189 109.0519 109.1297 109.1651 109.5698 109.8450 109.9798 110.1677 110.3276 110.7178 110.8073 111.0879 111.3197 111.4376 111.7316 111.8975 111.9574 112.2030 112.4656 112.6553 112.8620 113.0728 113.2358 113.6098 113.7198 113.9635 114.2978 114.3514 114.6089 114.7830 115.0656 115.2112 115.3266 115.5377 115.7349 116.0488 116.3507 116.6325 116.7936 116.9172 117.2923 117.6072 117.8164 117.9440 118.2590 118.3489 118.7288 119.0655 119.3204 119.9885 120.0175 120.6744 120.8414 121.0984 121.2405 121.6364 122.2084 122.2724 122.3707 123.1281 123.7235 123.9173 124.3266 124.4268 124.5895 124.9285 125.7008 126.1317 126.4733 126.9473 127.1941 127.3337 127.6522 127.7728 128.1383 128.5544 128.7147 128.9998 129.3132 129.8049 129.8784 130.3387 130.6566 130.9329 131.0522 131.2603 131.5058 131.7650 132.1923 132.4505 132.8312 132.9543 133.2799 133.6129 133.7709 134.2684 134.4283 134.8961 135.0091 135.1773 135.8510 136.2375 136.4425 136.9631 137.2602 137.9618 138.1179 138.4544 138.7744 139.2090 139.5528 140.0870 140.1817 140.3642 140.7123 141.0285 141.1561 141.4595 141.8634 141.9624 142.4014 142.5788 142.9462 143.3064 143.5443 144.2240 144.6217 145.4977 145.7443 145.9226 146.1611 146.2416 146.5406 147.1043 147.7413 147.7768 148.0679 148.4060 148.5109 148.8671 148.8805 149.2040 149.3121 149.7371 150.1697 150.4818 150.5527 150.8327 150.9565 151.4412 151.9176 152.0878 152.3255 152.7889 153.1932 153.3950 153.9180 154.0891 154.3562 154.5344 155.0012 155.2799 155.5830 155.6787 156.2378 157.1385 157.1962 158.1075 160.1551 160.4034 161.3759 161.7556 162.4410 162.8382 163.0990 163.7950 164.4578 164.6128 164.8800 165.7295 167.1055 167.6745 168.3968 168.5063 169.4650 169.7686 171.6655 172.1582 173.1156 173.2670 173.6373 173.7300 174.6666 175.1256 175.2834 175.4639 176.2433 176.3126 176.7478 177.3935 177.9742 178.1349 178.3062 178.7903 179.4335 179.9826 181.9642 182.4430 182.7443 183.1151 183.1583 183.6826 185.1623 185.8080 185.9581 186.0158 186.1813 186.3131 186.8703 186.9857 187.0812 187.5594 187.6756 189.0922 189.5312 190.0200 190.3327 192.3927 193.6297 194.2427 196.0526 197.2691 197.3719 197.8406 201.6716 203.4114 204.0238 204.1483 205.1944 206.5679 244.0215 253.9480 257.0507 553.5439 624.8641 629.0929 632.0210 633.1645 633.2739 634.5326 636.5669 636.8258 639.1399 639.9821 896.6572 897.4717 899.9541 1193.0870 1193.6574 1196.2295 1196.4652 1197.0072 1200.1644</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="38">0 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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="38">N H C H C O C C O N H C H H H O H H S H C O C H H C H H C H N H H C O O H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="38">-0.208557 0.179609 -0.074278 0.140634 0.298036 -0.276399 0.273337 0.057837 -0.388957 -0.150018 0.123360 -0.188320 0.192017 0.128353 0.129937 -0.293910 0.234699 0.131537 -0.159275 0.127576 0.288565 -0.427161 -0.167719 0.132591 0.117884 -0.204136 0.147311 0.134887 -0.016984 0.152545 -0.082951 0.216715 0.215183 0.279523 -0.290722 -0.248155 0.257987 0.217421</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="38">0 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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="38">N H C H C O C C O N H C H H H O H H S H C O C H H C H H C H N H H C O O H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="38">0.332310 -0.037554 -0.034854 0.045512 -0.430278 0.141226 -0.381548 -0.119519 0.090954 0.376233 0.034168 -0.239572 -0.015179 0.009200 0.011994 0.342774 -0.085250 0.040262 0.499960 -0.150330 -0.333223 0.155354 0.002488 0.041714 0.041070 0.003822 0.045157 0.036698 -0.058610 0.047058 0.588617 0.023319 -0.094283 -0.441003 0.141843 0.401773 -0.063233 0.030931</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="38">0 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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="38">N H C H C O C C O N H C H H H O H H S H C O C H H C H H C H N H H C O O H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="38">7.2086 0.8204 6.0743 0.8594 5.7020 8.2764 5.7267 5.9422 8.3890 7.1500 0.8766 6.1883 0.8080 0.8716 0.8701 8.2939 0.7653 0.8685 16.1593 0.8724 5.7114 8.4272 6.1677 0.8674 0.8821 6.2041 0.8527 0.8651 6.0170 0.8475 7.0830 0.7833 0.7848 5.7205 8.2907 8.2482 0.7420 0.7826</array>
                     <array dataType="xsd:double" dictRef="o:za" size="38">7.0000 1.0000 6.0000 1.0000 6.0000 8.0000 6.0000 6.0000 8.0000 7.0000 1.0000 6.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 16.0000 1.0000 6.0000 8.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 7.0000 1.0000 1.0000 6.0000 8.0000 8.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="38">-0.2086 0.1796 -0.0743 0.1406 0.2980 -0.2764 0.2733 0.0578 -0.3890 -0.1500 0.1234 -0.1883 0.1920 0.1284 0.1299 -0.2939 0.2347 0.1315 -0.1593 0.1276 0.2886 -0.4272 -0.1677 0.1326 0.1179 -0.2041 0.1473 0.1349 -0.0170 0.1525 -0.0830 0.2167 0.2152 0.2795 -0.2907 -0.2482 0.2580 0.2174</array>
                     <array dataType="xsd:double" dictRef="o:va" size="38">3.2037 1.0451 3.8305 1.0192 4.2694 2.2370 4.2341 3.8014 2.1331 3.3272 1.0286 3.9612 1.0458 1.0106 1.0100 2.1357 1.0203 1.0005 2.1705 1.0305 4.1193 2.0871 3.8383 1.0064 1.0125 3.8855 1.0087 1.0039 3.9327 1.0012 3.5166 1.0166 1.1225 4.3455 2.1980 2.2650 1.0025 0.9845</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="38">3.2037 1.0451 3.8305 1.0192 4.2694 2.2370 4.2341 3.8014 2.1331 3.3272 1.0286 3.9612 1.0458 1.0106 1.0100 2.1357 1.0203 1.0005 2.1705 1.0305 4.1193 2.0871 3.8383 1.0064 1.0125 3.8855 1.0087 1.0039 3.9327 1.0012 3.5166 1.0166 1.1225 4.3455 2.1980 2.2650 1.0025 0.9845</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="38">0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="38">0.9473 0.9056 1.3035 0.9806 0.9268 0.9775 2.1558 1.1471 0.9322 1.9268 0.8905 1.0075 0.8918 0.9141 1.4295 0.9867 0.9825 1.0257 0.9499 0.9982 1.6724 0.9434 0.3175 0.9864 0.9864 0.8948 0.9851 0.9880 0.9581 0.9807 0.9369 0.9544 0.9115 0.7523 0.9469 2.0398 1.2901 0.9405</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="38">0 1 0 2 0 6 2 3 2 4 2 17 4 5 4 15 6 7 6 8 7 9 7 10 7 11 9 12 9 20 11 13 11 14 11 18 15 16 18 19 20 21 20 22 21 32 22 23 22 24 22 25 25 26 25 27 25 28 28 29 28 30 28 33 30 31 30 32 30 37 33 34 33 35 35 36</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.077284007</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.338396868673</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">11.75196 -6.31027 5.44169 -3.50558 2.58515 -0.92042 4.34162 -3.45707 0.88456</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">5.58942</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">14.20716</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">308.33</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-1406.33839687</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.30979305</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.01837842</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalrotcorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltrasncorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltotal"
                             units="nonsi:hartree">-1406.00739286</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.02121096</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.30979305</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.33100401</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1406.00739286</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1406.00644865</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
