<?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="-0.89732"
                        y3="-2.720153"
                        z3="2.3227"/>
                  <atom elementType="H"
                        id="a2"
                        x3="-1.50858"
                        y3="-3.265548"
                        z3="1.717934"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.481981"
                        y3="-3.301424"
                        z3="3.589086"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-0.228486"
                        y3="-2.477322"
                        z3="4.277266"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.740083"
                        y3="-4.219514"
                        z3="3.511214"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.025754"
                        y3="-5.025777"
                        z3="4.360498"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.381206"
                        y3="-1.556433"
                        z3="1.872379"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.86901"
                        y3="-1.070536"
                        z3="0.476004"/>
                  <atom elementType="O"
                        id="a9"
                        x3="0.417049"
                        y3="-0.895199"
                        z3="2.555976"/>
                  <atom elementType="N"
                        id="a10"
                        x3="0.0000"
                        y3="0.0000"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.853689"
                        y3="-0.599978"
                        z3="0.64372"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.090306"
                        y3="-2.194238"
                        z3="-0.563167"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.389806"
                        y3="0.944457"
                        z3="0.012867"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.174774"
                        y3="-2.783956"
                        z3="-0.732842"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.871962"
                        y3="-2.888379"
                        z3="-0.209962"/>
                  <atom elementType="O"
                        id="a16"
                        x3="1.495977"
                        y3="-4.002862"
                        z3="2.391698"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.229113"
                        y3="-4.655785"
                        z3="2.435543"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.306554"
                        y3="-3.877671"
                        z3="4.034508"/>
                  <atom elementType="S"
                        id="a19"
                        x3="-1.761251"
                        y3="-1.569371"
                        z3="-2.148214"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.682079"
                        y3="-0.810449"
                        z3="-2.460838"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.365684"
                        y3="0.0000"
                        z3="0.0000"/>
                  <atom elementType="O"
                        id="a22"
                        x3="1.993933"
                        y3="1.06959"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.114194"
                        y3="-1.333778"
                        z3="-0.045959"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.566318"
                        y3="-2.151515"
                        z3="0.449294"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.197701"
                        y3="-1.60755"
                        z3="-1.114508"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.52611"
                        y3="-1.207661"
                        z3="0.545555"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.064411"
                        y3="-0.382086"
                        z3="0.049612"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.089838"
                        y3="-2.134384"
                        z3="0.356665"/>
                  <atom elementType="C"
                        id="a29"
                        x3="3.525334"
                        y3="-0.987828"
                        z3="2.067344"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.963568"
                        y3="-1.807121"
                        z3="2.551318"/>
                  <atom elementType="N"
                        id="a31"
                        x3="2.84426"
                        y3="0.295932"
                        z3="2.462025"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.811067"
                        y3="0.946032"
                        z3="1.639337"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.844852"
                        y3="0.083562"
                        z3="2.700505"/>
                  <atom elementType="C"
                        id="a34"
                        x3="4.917153"
                        y3="-0.926883"
                        z3="2.70536"/>
                  <atom elementType="O"
                        id="a35"
                        x3="5.236542"
                        y3="-0.042668"
                        z3="3.477029"/>
                  <atom elementType="O"
                        id="a36"
                        x3="5.684046"
                        y3="-1.954045"
                        z3="2.335907"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.551884"
                        y3="-1.872513"
                        z3="2.790416"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.384363"
                        y3="0.710196"
                        z3="3.248725"/>
               </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 a27" order="S"/>
                  <bond atomRefs2="a26 a28" 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_ct_097_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">1880.4157614258 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">4.589e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.183 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">0.091 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.279 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_ct_097_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">1910.2067661629 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">4.303e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.191 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">0.099 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.295 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="-0.89732"
                                 y3="-2.720153"
                                 z3="2.3227">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-1.50858"
                                 y3="-3.265548"
                                 z3="1.717934">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.481981"
                                 y3="-3.301424"
                                 z3="3.589086">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a4"
                                 x3="-0.228486"
                                 y3="-2.477322"
                                 z3="4.277266">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.740083"
                                 y3="-4.219514"
                                 z3="3.511214">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.025754"
                                 y3="-5.025777"
                                 z3="4.360498">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.381206"
                                 y3="-1.556433"
                                 z3="1.872379">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.86901"
                                 y3="-1.070536"
                                 z3="0.476004">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.417049"
                                 y3="-0.895199"
                                 z3="2.555976">
                              <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="-1.853689"
                                 y3="-0.599978"
                                 z3="0.64372">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.090306"
                                 y3="-2.194238"
                                 z3="-0.563167">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.389806"
                                 y3="0.944457"
                                 z3="0.012867">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.174774"
                                 y3="-2.783956"
                                 z3="-0.732842">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.871962"
                                 y3="-2.888379"
                                 z3="-0.209962">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="1.495977"
                                 y3="-4.002862"
                                 z3="2.391698">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.229113"
                                 y3="-4.655785"
                                 z3="2.435543">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.306554"
                                 y3="-3.877671"
                                 z3="4.034508">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="S"
                                 id="a19"
                                 x3="-1.761251"
                                 y3="-1.569371"
                                 z3="-2.148214">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.682079"
                                 y3="-0.810449"
                                 z3="-2.460838">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.365684"
                                 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="1.993933"
                                 y3="1.06959"
                                 z3="0.0000">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.114194"
                                 y3="-1.333778"
                                 z3="-0.045959">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.566318"
                                 y3="-2.151515"
                                 z3="0.449294">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.197701"
                                 y3="-1.60755"
                                 z3="-1.114508">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.52611"
                                 y3="-1.207661"
                                 z3="0.545555">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.064411"
                                 y3="-0.382086"
                                 z3="0.049612">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.089838"
                                 y3="-2.134384"
                                 z3="0.356665">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.525334"
                                 y3="-0.987828"
                                 z3="2.067344">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.963568"
                                 y3="-1.807121"
                                 z3="2.551318">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a31"
                                 x3="2.84426"
                                 y3="0.295932"
                                 z3="2.462025">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.811067"
                                 y3="0.946032"
                                 z3="1.639337">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.844852"
                                 y3="0.083562"
                                 z3="2.700505">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="4.917153"
                                 y3="-0.926883"
                                 z3="2.70536">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a35"
                                 x3="5.236542"
                                 y3="-0.042668"
                                 z3="3.477029">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a36"
                                 x3="5.684046"
                                 y3="-1.954045"
                                 z3="2.335907">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.551884"
                                 y3="-1.872513"
                                 z3="2.790416">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.384363"
                                 y3="0.710196"
                                 z3="3.248725">
                              <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 a27" order="S"/>
                           <bond atomRefs2="a26 a28" 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="-0.901997"
                              y3="-2.728096"
                              z3="2.309408"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.501293"
                              y3="-3.265594"
                              z3="1.709772"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.503625"
                              y3="-3.304609"
                              z3="3.575665"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.272971"
                              y3="-2.497761"
                              z3="4.271723"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.721148"
                              y3="-4.205146"
                              z3="3.514644"/>
                        <atom elementType="O"
                              id="a6"
                              x3="0.994609"
                              y3="-4.999907"
                              z3="4.362683"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.383339"
                              y3="-1.574292"
                              z3="1.865979"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.857459"
                              y3="-1.084897"
                              z3="0.478661"/>
                        <atom elementType="O"
                              id="a9"
                              x3="0.406039"
                              y3="-0.921476"
                              z3="2.543142"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-0.0002"
                              y3="-0.013567"
                              z3="0.010061"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.833837"
                              y3="-0.624562"
                              z3="0.6494"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.070268"
                              y3="-2.19707"
                              z3="-0.55982"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.392923"
                              y3="0.91502"
                              z3="0.019745"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.162887"
                              y3="-2.774908"
                              z3="-0.72871"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.837801"
                              y3="-2.891231"
                              z3="-0.213905"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.49258"
                              y3="-3.996101"
                              z3="2.417756"/>
                        <atom elementType="H"
                              id="a17"
                              x3="2.211316"
                              y3="-4.641151"
                              z3="2.469141"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-1.32005"
                              y3="-3.886931"
                              z3="3.998429"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-1.73317"
                              y3="-1.576477"
                              z3="-2.118909"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.679603"
                              y3="-0.821439"
                              z3="-2.446389"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.354721"
                              y3="-0.002117"
                              z3="0.004471"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.966021"
                              y3="1.061113"
                              z3="-0.008558"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.113896"
                              y3="-1.319166"
                              z3="-0.033622"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.576717"
                              y3="-2.127025"
                              z3="0.459567"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.195261"
                              y3="-1.590326"
                              z3="-1.090405"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.520963"
                              y3="-1.189974"
                              z3="0.551322"/>
                        <atom elementType="H"
                              id="a27"
                              x3="4.054761"
                              y3="-0.374276"
                              z3="0.06042"/>
                        <atom elementType="H"
                              id="a28"
                              x3="4.075491"
                              y3="-2.107247"
                              z3="0.356759"/>
                        <atom elementType="C"
                              id="a29"
                              x3="3.527479"
                              y3="-0.977221"
                              z3="2.065657"/>
                        <atom elementType="H"
                              id="a30"
                              x3="2.975114"
                              y3="-1.78611"
                              z3="2.550512"/>
                        <atom elementType="N"
                              id="a31"
                              x3="2.862484"
                              y3="0.303808"
                              z3="2.466429"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.83404"
                              y3="0.950788"
                              z3="1.664932"/>
                        <atom elementType="H"
                              id="a33"
                              x3="1.882246"
                              y3="0.108963"
                              z3="2.714599"/>
                        <atom elementType="C"
                              id="a34"
                              x3="4.922501"
                              y3="-0.930873"
                              z3="2.680073"/>
                        <atom elementType="O"
                              id="a35"
                              x3="5.261366"
                              y3="-0.058933"
                              z3="3.435841"/>
                        <atom elementType="O"
                              id="a36"
                              x3="5.670704"
                              y3="-1.962144"
                              z3="2.309178"/>
                        <atom elementType="H"
                              id="a37"
                              x3="6.531422"
                              y3="-1.894922"
                              z3="2.747126"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.392777"
                              y3="0.712998"
                              z3="3.242218"/>
                     </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 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a33" 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="-0.916687"
                              y3="-2.73231"
                              z3="2.313911"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.52698"
                              y3="-3.258708"
                              z3="1.715259"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.531442"
                              y3="-3.316508"
                              z3="3.580257"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.32156"
                              y3="-2.518204"
                              z3="4.292406"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.699063"
                              y3="-4.209951"
                              z3="3.530537"/>
                        <atom elementType="O"
                              id="a6"
                              x3="0.975395"
                              y3="-4.989838"
                              z3="4.392093"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.379697"
                              y3="-1.587042"
                              z3="1.870855"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.850456"
                              y3="-1.091473"
                              z3="0.484513"/>
                        <atom elementType="O"
                              id="a9"
                              x3="0.420121"
                              y3="-0.946424"
                              z3="2.548318"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.001032"
                              y3="-0.012724"
                              z3="0.025499"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.830147"
                              y3="-0.638491"
                              z3="0.655799"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.05439"
                              y3="-2.198536"
                              z3="-0.561281"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.397764"
                              y3="0.913368"
                              z3="0.031932"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.142267"
                              y3="-2.76721"
                              z3="-0.734748"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.813733"
                              y3="-2.903352"
                              z3="-0.219404"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.46569"
                              y3="-4.020881"
                              z3="2.427611"/>
                        <atom elementType="H"
                              id="a17"
                              x3="2.182928"
                              y3="-4.667549"
                              z3="2.485995"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-1.349492"
                              y3="-3.912231"
                              z3="3.980876"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-1.725483"
                              y3="-1.574226"
                              z3="-2.115408"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.673642"
                              y3="-0.820297"
                              z3="-2.451327"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.35519"
                              y3="0.003206"
                              z3="0.006014"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.962881"
                              y3="1.069045"
                              z3="-0.015276"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.118738"
                              y3="-1.311271"
                              z3="-0.035146"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.586055"
                              y3="-2.120593"
                              z3="0.460423"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.197852"
                              y3="-1.581807"
                              z3="-1.09219"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.526739"
                              y3="-1.176702"
                              z3="0.544536"/>
                        <atom elementType="H"
                              id="a27"
                              x3="4.055201"
                              y3="-0.357393"
                              z3="0.053918"/>
                        <atom elementType="H"
                              id="a28"
                              x3="4.084719"
                              y3="-2.090675"
                              z3="0.344794"/>
                        <atom elementType="C"
                              id="a29"
                              x3="3.537786"
                              y3="-0.967499"
                              z3="2.058873"/>
                        <atom elementType="H"
                              id="a30"
                              x3="2.990818"
                              y3="-1.777502"
                              z3="2.546975"/>
                        <atom elementType="N"
                              id="a31"
                              x3="2.871554"
                              y3="0.311349"
                              z3="2.462662"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.844298"
                              y3="0.962457"
                              z3="1.663891"/>
                        <atom elementType="H"
                              id="a33"
                              x3="1.890922"
                              y3="0.114896"
                              z3="2.711948"/>
                        <atom elementType="C"
                              id="a34"
                              x3="4.93645"
                              y3="-0.920231"
                              z3="2.664045"/>
                        <atom elementType="O"
                              id="a35"
                              x3="5.285246"
                              y3="-0.043377"
                              z3="3.41003"/>
                        <atom elementType="O"
                              id="a36"
                              x3="5.676339"
                              y3="-1.958807"
                              z3="2.296753"/>
                        <atom elementType="H"
                              id="a37"
                              x3="6.540639"
                              y3="-1.895121"
                              z3="2.728798"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.400316"
                              y3="0.719753"
                              z3="3.240254"/>
                     </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 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a33" 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="-0.939541"
                              y3="-2.737337"
                              z3="2.318727"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.569206"
                              y3="-3.244831"
                              z3="1.723738"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.568847"
                              y3="-3.330253"
                              z3="3.584917"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.391326"
                              y3="-2.542576"
                              z3="4.317512"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.67517"
                              y3="-4.205857"
                              z3="3.554049"/>
                        <atom elementType="O"
                              id="a6"
                              x3="0.968188"
                              y3="-4.946963"
                              z3="4.444417"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.376119"
                              y3="-1.605334"
                              z3="1.875196"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.842816"
                              y3="-1.100623"
                              z3="0.490867"/>
                        <atom elementType="O"
                              id="a9"
                              x3="0.441182"
                              y3="-0.985344"
                              z3="2.551252"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.00174"
                              y3="-0.012035"
                              z3="0.044987"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.827496"
                              y3="-0.657774"
                              z3="0.660507"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.032271"
                              y3="-2.200432"
                              z3="-0.565874"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.404618"
                              y3="0.91084"
                              z3="0.049984"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.111535"
                              y3="-2.751939"
                              z3="-0.748326"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.7770"
                              y3="-2.923449"
                              z3="-0.230215"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.425203"
                              y3="-4.057523"
                              z3="2.434554"/>
                        <atom elementType="H"
                              id="a17"
                              x3="2.144626"
                              y3="-4.700468"
                              z3="2.507974"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-1.385821"
                              y3="-3.94718"
                              z3="3.955332"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-1.718275"
                              y3="-1.570061"
                              z3="-2.111317"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.670012"
                              y3="-0.815083"
                              z3="-2.456867"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.355204"
                              y3="0.010238"
                              z3="0.010808"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.957616"
                              y3="1.079224"
                              z3="-0.016691"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.124838"
                              y3="-1.300823"
                              z3="-0.037854"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.599186"
                              y3="-2.113664"
                              z3="0.459498"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.200131"
                              y3="-1.568351"
                              z3="-1.096021"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.534788"
                              y3="-1.160368"
                              z3="0.534774"/>
                        <atom elementType="H"
                              id="a27"
                              x3="4.054854"
                              y3="-0.334107"
                              z3="0.046525"/>
                        <atom elementType="H"
                              id="a28"
                              x3="4.098207"
                              y3="-2.069125"
                              z3="0.326311"/>
                        <atom elementType="C"
                              id="a29"
                              x3="3.552384"
                              y3="-0.959456"
                              z3="2.050241"/>
                        <atom elementType="H"
                              id="a30"
                              x3="3.012619"
                              y3="-1.773792"
                              z3="2.539144"/>
                        <atom elementType="N"
                              id="a31"
                              x3="2.881958"
                              y3="0.314596"
                              z3="2.461943"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.852681"
                              y3="0.971424"
                              z3="1.667779"/>
                        <atom elementType="H"
                              id="a33"
                              x3="1.90242"
                              y3="0.112603"
                              z3="2.711688"/>
                        <atom elementType="C"
                              id="a34"
                              x3="4.955791"
                              y3="-0.908153"
                              z3="2.643537"/>
                        <atom elementType="O"
                              id="a35"
                              x3="5.316411"
                              y3="-0.02229"
                              z3="3.373145"/>
                        <atom elementType="O"
                              id="a36"
                              x3="5.686399"
                              y3="-1.955796"
                              z3="2.283067"/>
                        <atom elementType="H"
                              id="a37"
                              x3="6.556064"
                              y3="-1.892585"
                              z3="2.704559"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.409454"
                              y3="0.721794"
                              z3="3.241128"/>
                     </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 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a33" 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="-0.962555"
                              y3="-2.74052"
                              z3="2.322185"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.61086"
                              y3="-3.230576"
                              z3="1.732626"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.601065"
                              y3="-3.338206"
                              z3="3.588468"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.455014"
                              y3="-2.558997"
                              z3="4.336766"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.659458"
                              y3="-4.190367"
                              z3="3.574864"/>
                        <atom elementType="O"
                              id="a6"
                              x3="0.984338"
                              y3="-4.874071"
                              z3="4.499833"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.37541"
                              y3="-1.621935"
                              z3="1.876245"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.837499"
                              y3="-1.1092"
                              z3="0.493533"/>
                        <atom elementType="O"
                              id="a9"
                              x3="0.458773"
                              y3="-1.021472"
                              z3="2.549638"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.002447"
                              y3="-0.0128"
                              z3="0.059462"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.826237"
                              y3="-0.674275"
                              z3="0.659994"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.013578"
                              y3="-2.202874"
                              z3="-0.572169"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.409049"
                              y3="0.90782"
                              z3="0.067289"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.084715"
                              y3="-2.737272"
                              z3="-0.763179"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.74343"
                              y3="-2.942714"
                              z3="-0.240976"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.378125"
                              y3="-4.099171"
                              z3="2.429944"/>
                        <atom elementType="H"
                              id="a17"
                              x3="2.105038"
                              y3="-4.731528"
                              z3="2.520322"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-1.412799"
                              y3="-3.976545"
                              z3="3.934164"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-1.714206"
                              y3="-1.568219"
                              z3="-2.109469"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.671908"
                              y3="-0.807225"
                              z3="-2.460223"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.355491"
                              y3="0.015367"
                              z3="0.017876"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.952884"
                              y3="1.087414"
                              z3="-0.007844"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.13119"
                              y3="-1.291943"
                              z3="-0.040664"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.611483"
                              y3="-2.109425"
                              z3="0.455219"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.20374"
                              y3="-1.553703"
                              z3="-1.100494"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.542685"
                              y3="-1.147523"
                              z3="0.526925"/>
                        <atom elementType="H"
                              id="a27"
                              x3="4.055356"
                              y3="-0.314087"
                              z3="0.042931"/>
                        <atom elementType="H"
                              id="a28"
                              x3="4.110918"
                              y3="-2.051129"
                              z3="0.309088"/>
                        <atom elementType="C"
                              id="a29"
                              x3="3.566071"
                              y3="-0.957366"
                              z3="2.043884"/>
                        <atom elementType="H"
                              id="a30"
                              x3="3.034848"
                              y3="-1.778379"
                              z3="2.53078"/>
                        <atom elementType="N"
                              id="a31"
                              x3="2.888598"
                              y3="0.309419"
                              z3="2.466181"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.853747"
                              y3="0.971995"
                              z3="1.676778"/>
                        <atom elementType="H"
                              id="a33"
                              x3="1.910924"
                              y3="0.098908"
                              z3="2.716512"/>
                        <atom elementType="C"
                              id="a34"
                              x3="4.973459"
                              y3="-0.899075"
                              z3="2.626751"/>
                        <atom elementType="O"
                              id="a35"
                              x3="5.340482"
                              y3="-0.005096"
                              z3="3.343132"/>
                        <atom elementType="O"
                              id="a36"
                              x3="5.700603"
                              y3="-1.950594"
                              z3="2.270479"/>
                        <atom elementType="H"
                              id="a37"
                              x3="6.574927"
                              y3="-1.883293"
                              z3="2.681695"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.414975"
                              y3="0.715797"
                              z3="3.246449"/>
                     </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 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a33" 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="-0.984004"
                              y3="-2.741858"
                              z3="2.324052"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.647418"
                              y3="-3.218734"
                              z3="1.740571"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.625734"
                              y3="-3.339495"
                              z3="3.591219"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.507705"
                              y3="-2.565292"
                              z3="4.34931"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.653298"
                              y3="-4.163752"
                              z3="3.591049"/>
                        <atom elementType="O"
                              id="a6"
                              x3="1.023089"
                              y3="-4.775189"
                              z3="4.549374"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.377554"
                              y3="-1.635554"
                              z3="1.873875"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.834773"
                              y3="-1.116871"
                              z3="0.492065"/>
                        <atom elementType="O"
                              id="a9"
                              x3="0.471318"
                              y3="-1.051676"
                              z3="2.543753"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.002699"
                              y3="-0.014864"
                              z3="0.067385"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.826489"
                              y3="-0.687306"
                              z3="0.654414"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.999621"
                              y3="-2.20641"
                              z3="-0.579662"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.411474"
                              y3="0.90451"
                              z3="0.082329"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.06395"
                              y3="-2.726028"
                              z3="-0.7773"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.716374"
                              y3="-2.959686"
                              z3="-0.250542"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.327957"
                              y3="-4.142438"
                              z3="2.417094"/>
                        <atom elementType="H"
                              id="a17"
                              x3="2.067489"
                              y3="-4.757386"
                              z3="2.523106"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-1.428631"
                              y3="-3.998288"
                              z3="3.919743"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-1.712585"
                              y3="-1.570238"
                              z3="-2.110753"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.678859"
                              y3="-0.797354"
                              z3="-2.461024"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.35582"
                              y3="0.018541"
                              z3="0.026693"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.948685"
                              y3="1.093334"
                              z3="0.010715"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.137268"
                              y3="-1.284854"
                              z3="-0.043577"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.621957"
                              y3="-2.10799"
                              z3="0.447393"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.208581"
                              y3="-1.538155"
                              z3="-1.105565"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.549682"
                              y3="-1.138605"
                              z3="0.521548"/>
                        <atom elementType="H"
                              id="a27"
                              x3="4.056542"
                              y3="-0.298149"
                              z3="0.043559"/>
                        <atom elementType="H"
                              id="a28"
                              x3="4.121963"
                              y3="-2.037347"
                              z3="0.294159"/>
                        <atom elementType="C"
                              id="a29"
                              x3="3.577437"
                              y3="-0.961242"
                              z3="2.040229"/>
                        <atom elementType="H"
                              id="a30"
                              x3="3.055056"
                              y3="-1.790641"
                              z3="2.52249"/>
                        <atom elementType="N"
                              id="a31"
                              x3="2.891416"
                              y3="0.296687"
                              z3="2.475126"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.848467"
                              y3="0.964889"
                              z3="1.690695"/>
                        <atom elementType="H"
                              id="a33"
                              x3="1.916389"
                              y3="0.07608"
                              z3="2.726253"/>
                        <atom elementType="C"
                              id="a34"
                              x3="4.987674"
                              y3="-0.894613"
                              z3="2.615316"/>
                        <atom elementType="O"
                              id="a35"
                              x3="5.355124"
                              y3="0.004527"
                              z3="3.324881"/>
                        <atom elementType="O"
                              id="a36"
                              x3="5.717399"
                              y3="-1.943969"
                              z3="2.258051"/>
                        <atom elementType="H"
                              id="a37"
                              x3="6.595086"
                              y3="-1.869537"
                              z3="2.660743"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.417004"
                              y3="0.702095"
                              z3="3.256229"/>
                     </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 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a33" 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="-1.003198"
                              y3="-2.74161"
                              z3="2.323214"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.675433"
                              y3="-3.213951"
                              z3="1.746276"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.639786"
                              y3="-3.330675"
                              z3="3.593163"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.547165"
                              y3="-2.555312"
                              z3="4.353077"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.66273"
                              y3="-4.116923"
                              z3="3.601482"/>
                        <atom elementType="O"
                              id="a6"
                              x3="1.094367"
                              y3="-4.635931"
                              z3="4.588082"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.384094"
                              y3="-1.645306"
                              z3="1.866202"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.836079"
                              y3="-1.124031"
                              z3="0.484164"/>
                        <atom elementType="O"
                              id="a9"
                              x3="0.475901"
                              y3="-1.072984"
                              z3="2.532078"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.000936"
                              y3="-0.018485"
                              z3="0.066222"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.829835"
                              y3="-0.697413"
                              z3="0.641185"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.991578"
                              y3="-2.2123"
                              z3="-0.589866"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.413203"
                              y3="0.900602"
                              z3="0.094585"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.050716"
                              y3="-2.720955"
                              z3="-0.790677"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.698658"
                              y3="-2.974316"
                              z3="-0.260225"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.278207"
                              y3="-4.180444"
                              z3="2.397404"/>
                        <atom elementType="H"
                              id="a17"
                              x3="2.03755"
                              y3="-4.768212"
                              z3="2.514807"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-1.427827"
                              y3="-4.011085"
                              z3="3.914515"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-1.712457"
                              y3="-1.578136"
                              z3="-2.117984"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.691191"
                              y3="-0.784886"
                              z3="-2.45897"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.354763"
                              y3="0.019444"
                              z3="0.038649"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.943514"
                              y3="1.096457"
                              z3="0.043961"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.141919"
                              y3="-1.279553"
                              z3="-0.046554"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.629334"
                              y3="-2.110058"
                              z3="0.434669"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.213856"
                              y3="-1.520238"
                              z3="-1.111426"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.554473"
                              y3="-1.134272"
                              z3="0.519234"/>
                        <atom elementType="H"
                              id="a27"
                              x3="4.05711"
                              y3="-0.286211"
                              z3="0.050393"/>
                        <atom elementType="H"
                              id="a28"
                              x3="4.130223"
                              y3="-2.027941"
                              z3="0.280796"/>
                        <atom elementType="C"
                              id="a29"
                              x3="3.584846"
                              y3="-0.974274"
                              z3="2.040042"/>
                        <atom elementType="H"
                              id="a30"
                              x3="3.071155"
                              y3="-1.814276"
                              z3="2.513483"/>
                        <atom elementType="N"
                              id="a31"
                              x3="2.889459"
                              y3="0.272687"
                              z3="2.491539"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.83582"
                              y3="0.947312"
                              z3="1.713211"/>
                        <atom elementType="H"
                              id="a33"
                              x3="1.917811"
                              y3="0.040689"
                              z3="2.743571"/>
                        <atom elementType="C"
                              id="a34"
                              x3="4.996441"
                              y3="-0.899967"
                              z3="2.611275"/>
                        <atom elementType="O"
                              id="a35"
                              x3="5.357022"
                              y3="-0.002106"
                              z3="3.325766"/>
                        <atom elementType="O"
                              id="a36"
                              x3="5.735923"
                              y3="-1.938565"
                              z3="2.243133"/>
                        <atom elementType="H"
                              id="a37"
                              x3="6.61495"
                              y3="-1.855101"
                              z3="2.640851"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.415141"
                              y3="0.675468"
                              z3="3.273668"/>
                     </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 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a33" 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="-1.021083"
                              y3="-2.736585"
                              z3="2.323649"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.694707"
                              y3="-3.215744"
                              z3="1.754152"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.637906"
                              y3="-3.311291"
                              z3="3.594548"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.567291"
                              y3="-2.531909"
                              z3="4.352006"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.693237"
                              y3="-4.047839"
                              z3="3.594897"/>
                        <atom elementType="O"
                              id="a6"
                              x3="1.203568"
                              y3="-4.460381"
                              z3="4.59417"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.395806"
                              y3="-1.648751"
                              z3="1.855515"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.842333"
                              y3="-1.130494"
                              z3="0.471378"/>
                        <atom elementType="O"
                              id="a9"
                              x3="0.471979"
                              y3="-1.082337"
                              z3="2.516682"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-0.004699"
                              y3="-0.023448"
                              z3="0.056754"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.837886"
                              y3="-0.705619"
                              z3="0.621091"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.988961"
                              y3="-2.222342"
                              z3="-0.599756"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.417747"
                              y3="0.895535"
                              z3="0.100447"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.04472"
                              y3="-2.72593"
                              z3="-0.797028"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.691904"
                              y3="-2.987238"
                              z3="-0.26804"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.234188"
                              y3="-4.204023"
                              z3="2.363936"/>
                        <atom elementType="H"
                              id="a17"
                              x3="2.018243"
                              y3="-4.757936"
                              z3="2.481626"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-1.401991"
                              y3="-4.01761"
                              z3="3.918643"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-1.709875"
                              y3="-1.596095"
                              z3="-2.130855"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.702156"
                              y3="-0.779834"
                              z3="-2.457261"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.350096"
                              y3="0.018076"
                              z3="0.052357"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.935023"
                              y3="1.096464"
                              z3="0.085142"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.1425"
                              y3="-1.276564"
                              z3="-0.047023"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.630928"
                              y3="-2.114517"
                              z3="0.422072"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.217045"
                              y3="-1.503667"
                              z3="-1.114703"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.55424"
                              y3="-1.134295"
                              z3="0.522283"/>
                        <atom elementType="H"
                              id="a27"
                              x3="4.054879"
                              y3="-0.279363"
                              z3="0.064057"/>
                        <atom elementType="H"
                              id="a28"
                              x3="4.132474"
                              y3="-2.023395"
                              z3="0.273015"/>
                        <atom elementType="C"
                              id="a29"
                              x3="3.585234"
                              y3="-0.992797"
                              z3="2.044983"/>
                        <atom elementType="H"
                              id="a30"
                              x3="3.076448"
                              y3="-1.841478"
                              z3="2.50821"/>
                        <atom elementType="N"
                              id="a31"
                              x3="2.885179"
                              y3="0.2451"
                              z3="2.513499"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.822924"
                              y3="0.926561"
                              z3="1.741767"/>
                        <atom elementType="H"
                              id="a33"
                              x3="1.916136"
                              y3="0.005635"
                              z3="2.766213"/>
                        <atom elementType="C"
                              id="a34"
                              x3="4.996462"
                              y3="-0.918915"
                              z3="2.617941"/>
                        <atom elementType="O"
                              id="a35"
                              x3="5.347879"
                              y3="-0.031857"
                              z3="3.350132"/>
                        <atom elementType="O"
                              id="a36"
                              x3="5.746034"
                              y3="-1.943108"
                              z3="2.230776"/>
                        <atom elementType="H"
                              id="a37"
                              x3="6.62381"
                              y3="-1.856894"
                              z3="2.630457"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.412787"
                              y3="0.642031"
                              z3="3.297265"/>
                     </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 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a33" 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="-1.03986"
                              y3="-2.73432"
                              z3="2.324539"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.719933"
                              y3="-3.209485"
                              z3="1.75945"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.651884"
                              y3="-3.307139"
                              z3="3.595227"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.610577"
                              y3="-2.534063"
                              z3="4.360846"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.701332"
                              y3="-4.00247"
                              z3="3.60166"/>
                        <atom elementType="O"
                              id="a6"
                              x3="1.261197"
                              y3="-4.320573"
                              z3="4.609158"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.401286"
                              y3="-1.657236"
                              z3="1.84975"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.843687"
                              y3="-1.136872"
                              z3="0.465218"/>
                        <atom elementType="O"
                              id="a9"
                              x3="0.477701"
                              y3="-1.103061"
                              z3="2.506532"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-0.007923"
                              y3="-0.025735"
                              z3="0.0565"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.841617"
                              y3="-0.716017"
                              z3="0.609755"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.980359"
                              y3="-2.227898"
                              z3="-0.607913"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.422147"
                              y3="0.892147"
                              z3="0.111864"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.031861"
                              y3="-2.723161"
                              z3="-0.805213"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.676465"
                              y3="-2.999368"
                              z3="-0.277281"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.196527"
                              y3="-4.246331"
                              z3="2.366679"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.996429"
                              y3="-4.774669"
                              z3="2.493224"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-1.398358"
                              y3="-4.03886"
                              z3="3.904554"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-1.70437"
                              y3="-1.604198"
                              z3="-2.138521"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.707598"
                              y3="-0.770988"
                              z3="-2.455503"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.347203"
                              y3="0.020759"
                              z3="0.063022"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.927271"
                              y3="1.100949"
                              z3="0.113612"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.145332"
                              y3="-1.26913"
                              z3="-0.05013"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.63704"
                              y3="-2.113399"
                              z3="0.41112"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.219314"
                              y3="-1.485424"
                              z3="-1.120086"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.557337"
                              y3="-1.127401"
                              z3="0.518765"/>
                        <atom elementType="H"
                              id="a27"
                              x3="4.054086"
                              y3="-0.265829"
                              z3="0.068815"/>
                        <atom elementType="H"
                              id="a28"
                              x3="4.138553"
                              y3="-2.011579"
                              z3="0.259175"/>
                        <atom elementType="C"
                              id="a29"
                              x3="3.591158"
                              y3="-1.001943"
                              z3="2.042932"/>
                        <atom elementType="H"
                              id="a30"
                              x3="3.087397"
                              y3="-1.857833"
                              z3="2.498726"/>
                        <atom elementType="N"
                              id="a31"
                              x3="2.887084"
                              y3="0.22795"
                              z3="2.526431"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.817216"
                              y3="0.915483"
                              z3="1.760691"/>
                        <atom elementType="H"
                              id="a33"
                              x3="1.920739"
                              y3="-0.018268"
                              z3="2.780761"/>
                        <atom elementType="C"
                              id="a34"
                              x3="5.00371"
                              y3="-0.926613"
                              z3="2.612976"/>
                        <atom elementType="O"
                              id="a35"
                              x3="5.351732"
                              y3="-0.045031"
                              z3="3.353224"/>
                        <atom elementType="O"
                              id="a36"
                              x3="5.758504"
                              y3="-1.941709"
                              z3="2.212629"/>
                        <atom elementType="H"
                              id="a37"
                              x3="6.636812"
                              y3="-1.853765"
                              z3="2.610565"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.416478"
                              y3="0.620221"
                              z3="3.311244"/>
                     </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 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a33" 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="-1.055554"
                              y3="-2.727399"
                              z3="2.328127"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.727639"
                              y3="-3.214237"
                              z3="1.763565"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.651635"
                              y3="-3.299317"
                              z3="3.595416"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.640267"
                              y3="-2.534449"
                              z3="4.369821"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.729185"
                              y3="-3.939525"
                              z3="3.595186"/>
                        <atom elementType="O"
                              id="a6"
                              x3="1.347415"
                              y3="-4.158816"
                              z3="4.595441"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.41234"
                              y3="-1.657195"
                              z3="1.843407"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.851363"
                              y3="-1.142012"
                              z3="0.45531"/>
                        <atom elementType="O"
                              id="a9"
                              x3="0.472494"
                              y3="-1.106531"
                              z3="2.494875"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-0.016418"
                              y3="-0.029314"
                              z3="0.046098"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.8511"
                              y3="-0.723176"
                              z3="0.591931"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.978958"
                              y3="-2.238494"
                              z3="-0.613122"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.430794"
                              y3="0.887741"
                              z3="0.114128"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.029748"
                              y3="-2.736907"
                              z3="-0.798208"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.679972"
                              y3="-3.005888"
                              z3="-0.283592"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.17344"
                              y3="-4.267181"
                              z3="2.362195"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.99156"
                              y3="-4.767061"
                              z3="2.484685"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-1.370964"
                              y3="-4.063084"
                              z3="3.891596"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-1.688325"
                              y3="-1.623737"
                              z3="-2.153945"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.700989"
                              y3="-0.772788"
                              z3="-2.452518"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.339223"
                              y3="0.022847"
                              z3="0.073815"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.91349"
                              y3="1.104437"
                              z3="0.146961"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.143389"
                              y3="-1.261684"
                              z3="-0.051883"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.637162"
                              y3="-2.111996"
                              z3="0.400688"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.217874"
                              y3="-1.467812"
                              z3="-1.123778"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.554614"
                              y3="-1.122005"
                              z3="0.518894"/>
                        <atom elementType="H"
                              id="a27"
                              x3="4.050844"
                              y3="-0.255786"
                              z3="0.077377"/>
                        <atom elementType="H"
                              id="a28"
                              x3="4.136949"
                              y3="-2.002719"
                              z3="0.250583"/>
                        <atom elementType="C"
                              id="a29"
                              x3="3.588635"
                              y3="-1.012268"
                              z3="2.044081"/>
                        <atom elementType="H"
                              id="a30"
                              x3="3.080956"
                              y3="-1.870153"
                              z3="2.492428"/>
                        <atom elementType="N"
                              id="a31"
                              x3="2.891329"
                              y3="0.215781"
                              z3="2.541931"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.818667"
                              y3="0.909225"
                              z3="1.781995"/>
                        <atom elementType="H"
                              id="a33"
                              x3="1.926308"
                              y3="-0.027383"
                              z3="2.799919"/>
                        <atom elementType="C"
                              id="a34"
                              x3="5.000616"
                              y3="-0.950825"
                              z3="2.618504"/>
                        <atom elementType="O"
                              id="a35"
                              x3="5.344133"
                              y3="-0.092237"
                              z3="3.387161"/>
                        <atom elementType="O"
                              id="a36"
                              x3="5.759029"
                              y3="-1.951276"
                              z3="2.189979"/>
                        <atom elementType="H"
                              id="a37"
                              x3="6.63369"
                              y3="-1.877073"
                              z3="2.598229"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.427291"
                              y3="0.597441"
                              z3="3.327714"/>
                     </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 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a33" 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="-1.071907"
                              y3="-2.724081"
                              z3="2.330317"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.747886"
                              y3="-3.209797"
                              z3="1.769386"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.659491"
                              y3="-3.294927"
                              z3="3.595775"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.67931"
                              y3="-2.542029"
                              z3="4.381214"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.74203"
                              y3="-3.888107"
                              z3="3.591913"/>
                        <atom elementType="O"
                              id="a6"
                              x3="1.406678"
                              y3="-4.00844"
                              z3="4.579313"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.419307"
                              y3="-1.662655"
                              z3="1.83921"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.854515"
                              y3="-1.14761"
                              z3="0.450399"/>
                        <atom elementType="O"
                              id="a9"
                              x3="0.474096"
                              y3="-1.120704"
                              z3="2.486729"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-0.022241"
                              y3="-0.030736"
                              z3="0.046925"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.857167"
                              y3="-0.733952"
                              z3="0.581114"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.970822"
                              y3="-2.24556"
                              z3="-0.617909"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.439111"
                              y3="0.884625"
                              z3="0.123418"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.018464"
                              y3="-2.740143"
                              z3="-0.796852"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.669748"
                              y3="-3.015973"
                              z3="-0.290884"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.145053"
                              y3="-4.302685"
                              z3="2.370597"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.979487"
                              y3="-4.774087"
                              z3="2.495831"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-1.354861"
                              y3="-4.08794"
                              z3="3.872866"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-1.674354"
                              y3="-1.635568"
                              z3="-2.163252"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.694561"
                              y3="-0.772229"
                              z3="-2.451045"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.333552"
                              y3="0.026104"
                              z3="0.08378"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.903037"
                              y3="1.109153"
                              z3="0.171321"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.142664"
                              y3="-1.254058"
                              z3="-0.053418"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.639692"
                              y3="-2.109359"
                              z3="0.393262"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.215896"
                              y3="-1.451692"
                              z3="-1.127034"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.554148"
                              y3="-1.114934"
                              z3="0.516547"/>
                        <atom elementType="H"
                              id="a27"
                              x3="4.047208"
                              y3="-0.243137"
                              z3="0.082449"/>
                        <atom elementType="H"
                              id="a28"
                              x3="4.138816"
                              y3="-1.991172"
                              z3="0.238686"/>
                        <atom elementType="C"
                              id="a29"
                              x3="3.590853"
                              y3="-1.019805"
                              z3="2.04257"/>
                        <atom elementType="H"
                              id="a30"
                              x3="3.08461"
                              y3="-1.881699"
                              z3="2.484684"/>
                        <atom elementType="N"
                              id="a31"
                              x3="2.894849"
                              y3="0.20339"
                              z3="2.553827"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.817838"
                              y3="0.902953"
                              z3="1.799775"/>
                        <atom elementType="H"
                              id="a33"
                              x3="1.931177"
                              y3="-0.041757"
                              z3="2.814745"/>
                        <atom elementType="C"
                              id="a34"
                              x3="5.003598"
                              y3="-0.96498"
                              z3="2.616191"/>
                        <atom elementType="O"
                              id="a35"
                              x3="5.346501"
                              y3="-0.118533"
                              z3="3.398562"/>
                        <atom elementType="O"
                              id="a36"
                              x3="5.762808"
                              y3="-1.957491"
                              z3="2.171087"/>
                        <atom elementType="H"
                              id="a37"
                              x3="6.63684"
                              y3="-1.891186"
                              z3="2.582178"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.434543"
                              y3="0.577947"
                              z3="3.340718"/>
                     </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 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a33" 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="-1.063059"
                              y3="-2.716176"
                              z3="2.345302"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.715316"
                              y3="-3.229635"
                              z3="1.780479"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.628266"
                              y3="-3.289506"
                              z3="3.60462"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.679395"
                              y3="-2.558103"
                              z3="4.408856"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.79635"
                              y3="-3.823681"
                              z3="3.551959"/>
                        <atom elementType="O"
                              id="a6"
                              x3="1.528913"
                              y3="-3.890746"
                              z3="4.496472"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.432335"
                              y3="-1.644846"
                              z3="1.846298"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.868194"
                              y3="-1.150928"
                              z3="0.449758"/>
                        <atom elementType="O"
                              id="a9"
                              x3="0.448881"
                              y3="-1.078725"
                              z3="2.490359"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-0.042981"
                              y3="-0.031437"
                              z3="0.041139"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.876178"
                              y3="-0.746337"
                              z3="0.568221"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.967436"
                              y3="-2.266246"
                              z3="-0.603166"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.468429"
                              y3="0.881262"
                              z3="0.105015"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.019724"
                              y3="-2.783047"
                              z3="-0.740585"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.692295"
                              y3="-3.017031"
                              z3="-0.285994"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.137063"
                              y3="-4.252966"
                              z3="2.315156"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.991069"
                              y3="-4.699974"
                              z3="2.391155"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-1.284168"
                              y3="-4.125192"
                              z3="3.850424"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-1.614562"
                              y3="-1.679027"
                              z3="-2.181765"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.620816"
                              y3="-0.826157"
                              z3="-2.453383"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.313187"
                              y3="0.032798"
                              z3="0.085276"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.879207"
                              y3="1.11832"
                              z3="0.165997"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.122605"
                              y3="-1.247507"
                              z3="-0.043646"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.619937"
                              y3="-2.098755"
                              z3="0.411493"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.193026"
                              y3="-1.455346"
                              z3="-1.115648"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.53303"
                              y3="-1.109768"
                              z3="0.525386"/>
                        <atom elementType="H"
                              id="a27"
                              x3="4.033538"
                              y3="-0.243538"
                              z3="0.088307"/>
                        <atom elementType="H"
                              id="a28"
                              x3="4.111966"
                              y3="-1.99048"
                              z3="0.249623"/>
                        <atom elementType="C"
                              id="a29"
                              x3="3.567545"
                              y3="-1.01249"
                              z3="2.050044"/>
                        <atom elementType="H"
                              id="a30"
                              x3="3.037257"
                              y3="-1.855493"
                              z3="2.498449"/>
                        <atom elementType="N"
                              id="a31"
                              x3="2.908697"
                              y3="0.231013"
                              z3="2.559696"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.853966"
                              y3="0.934772"
                              z3="1.807534"/>
                        <atom elementType="H"
                              id="a33"
                              x3="1.938209"
                              y3="0.02046"
                              z3="2.828926"/>
                        <atom elementType="C"
                              id="a34"
                              x3="4.975517"
                              y3="-1.013624"
                              z3="2.638151"/>
                        <atom elementType="O"
                              id="a35"
                              x3="5.330838"
                              y3="-0.219791"
                              z3="3.469327"/>
                        <atom elementType="O"
                              id="a36"
                              x3="5.710449"
                              y3="-2.007574"
                              z3="2.15666"/>
                        <atom elementType="H"
                              id="a37"
                              x3="6.571588"
                              y3="-2.010178"
                              z3="2.600019"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.462545"
                              y3="0.58282"
                              z3="3.349082"/>
                     </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 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a33" 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="-1.083661"
                              y3="-2.720985"
                              z3="2.335545"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.76632"
                              y3="-3.207141"
                              z3="1.782611"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.652183"
                              y3="-3.290726"
                              z3="3.596396"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.716733"
                              y3="-2.560406"
                              z3="4.40047"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.779369"
                              y3="-3.805256"
                              z3="3.562494"/>
                        <atom elementType="O"
                              id="a6"
                              x3="1.520133"
                              y3="-3.788569"
                              z3="4.502554"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.430353"
                              y3="-1.663613"
                              z3="1.836942"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.863213"
                              y3="-1.153326"
                              z3="0.446855"/>
                        <atom elementType="O"
                              id="a9"
                              x3="0.468381"
                              y3="-1.124342"
                              z3="2.480083"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-0.035022"
                              y3="-0.032177"
                              z3="0.048683"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.870241"
                              y3="-0.747953"
                              z3="0.570318"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.96518"
                              y3="-2.257911"
                              z3="-0.616817"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.457792"
                              y3="0.880706"
                              z3="0.124394"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.011473"
                              y3="-2.756227"
                              z3="-0.777914"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.669826"
                              y3="-3.025327"
                              z3="-0.294196"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.115432"
                              y3="-4.323699"
                              z3="2.359362"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.978112"
                              y3="-4.747018"
                              z3="2.466175"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-1.302433"
                              y3="-4.131945"
                              z3="3.84014"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-1.646617"
                              y3="-1.659004"
                              z3="-2.176351"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.664794"
                              y3="-0.794741"
                              z3="-2.45526"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.321128"
                              y3="0.029138"
                              z3="0.093318"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.887132"
                              y3="1.113761"
                              z3="0.186033"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.133788"
                              y3="-1.248495"
                              z3="-0.047802"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.63355"
                              y3="-2.105678"
                              z3="0.397893"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.205952"
                              y3="-1.444236"
                              z3="-1.121952"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.544752"
                              y3="-1.108995"
                              z3="0.522055"/>
                        <atom elementType="H"
                              id="a27"
                              x3="4.035702"
                              y3="-0.233155"
                              z3="0.093461"/>
                        <atom elementType="H"
                              id="a28"
                              x3="4.131252"
                              y3="-1.981565"
                              z3="0.236304"/>
                        <atom elementType="C"
                              id="a29"
                              x3="3.583666"
                              y3="-1.024678"
                              z3="2.048225"/>
                        <atom elementType="H"
                              id="a30"
                              x3="3.070382"
                              y3="-1.882158"
                              z3="2.489276"/>
                        <atom elementType="N"
                              id="a31"
                              x3="2.902835"
                              y3="0.202753"
                              z3="2.568893"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.829591"
                              y3="0.908858"
                              z3="1.820386"/>
                        <atom elementType="H"
                              id="a33"
                              x3="1.938324"
                              y3="-0.032749"
                              z3="2.836413"/>
                        <atom elementType="C"
                              id="a34"
                              x3="4.996218"
                              y3="-0.997118"
                              z3="2.623825"/>
                        <atom elementType="O"
                              id="a35"
                              x3="5.350165"
                              y3="-0.172141"
                              z3="3.424425"/>
                        <atom elementType="O"
                              id="a36"
                              x3="5.740196"
                              y3="-1.993774"
                              z3="2.16184"/>
                        <atom elementType="H"
                              id="a37"
                              x3="6.611629"
                              y3="-1.957953"
                              z3="2.582875"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.450382"
                              y3="0.564988"
                              z3="3.357042"/>
                     </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 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a33" 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="-1.089851"
                              y3="-2.717861"
                              z3="2.336937"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.786549"
                              y3="-3.193461"
                              z3="1.792488"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.653355"
                              y3="-3.290821"
                              z3="3.595058"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.71734"
                              y3="-2.563587"
                              z3="4.401992"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.780912"
                              y3="-3.79714"
                              z3="3.549461"/>
                        <atom elementType="O"
                              id="a6"
                              x3="1.542738"
                              y3="-3.743647"
                              z3="4.471225"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.432178"
                              y3="-1.66461"
                              z3="1.835509"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.863917"
                              y3="-1.153303"
                              z3="0.445732"/>
                        <atom elementType="O"
                              id="a9"
                              x3="0.472319"
                              y3="-1.131572"
                              z3="2.475534"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-0.033081"
                              y3="-0.033849"
                              z3="0.047912"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.87038"
                              y3="-0.746249"
                              z3="0.568129"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.96612"
                              y3="-2.257663"
                              z3="-0.617921"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.45421"
                              y3="0.879779"
                              z3="0.123523"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.010594"
                              y3="-2.750615"
                              z3="-0.784543"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.664449"
                              y3="-3.029325"
                              z3="-0.291996"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.094045"
                              y3="-4.350721"
                              z3="2.3564"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.964515"
                              y3="-4.75956"
                              z3="2.454967"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-1.299197"
                              y3="-4.136013"
                              z3="3.836508"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-1.657623"
                              y3="-1.659715"
                              z3="-2.173345"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.67682"
                              y3="-0.79656"
                              z3="-2.459057"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.323081"
                              y3="0.025789"
                              z3="0.096196"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.889627"
                              y3="1.109982"
                              z3="0.190721"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.136136"
                              y3="-1.251897"
                              z3="-0.043793"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.635423"
                              y3="-2.109422"
                              z3="0.400696"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.210089"
                              y3="-1.447121"
                              z3="-1.117928"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.546839"
                              y3="-1.111563"
                              z3="0.52715"/>
                        <atom elementType="H"
                              id="a27"
                              x3="4.036413"
                              y3="-0.234769"
                              z3="0.09891"/>
                        <atom elementType="H"
                              id="a28"
                              x3="4.134669"
                              y3="-1.983177"
                              z3="0.241121"/>
                        <atom elementType="C"
                              id="a29"
                              x3="3.58692"
                              y3="-1.026893"
                              z3="2.053592"/>
                        <atom elementType="H"
                              id="a30"
                              x3="3.078196"
                              y3="-1.88621"
                              z3="2.496334"/>
                        <atom elementType="N"
                              id="a31"
                              x3="2.901819"
                              y3="0.198303"
                              z3="2.574024"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.823865"
                              y3="0.902767"
                              z3="1.824295"/>
                        <atom elementType="H"
                              id="a33"
                              x3="1.939158"
                              y3="-0.041547"
                              z3="2.842976"/>
                        <atom elementType="C"
                              id="a34"
                              x3="5.001191"
                              y3="-0.990885"
                              z3="2.62443"/>
                        <atom elementType="O"
                              id="a35"
                              x3="5.357852"
                              y3="-0.15395"
                              z3="3.411187"/>
                        <atom elementType="O"
                              id="a36"
                              x3="5.744331"
                              y3="-1.99314"
                              z3="2.173279"/>
                        <atom elementType="H"
                              id="a37"
                              x3="6.618586"
                              y3="-1.947795"
                              z3="2.587334"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.44917"
                              y3="0.565163"
                              z3="3.359958"/>
                     </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 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a33" 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="-1.078438"
                              y3="-2.701905"
                              z3="2.341318"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.787408"
                              y3="-3.175081"
                              z3="1.811197"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.604951"
                              y3="-3.282684"
                              z3="3.582522"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.625602"
                              y3="-2.54738"
                              z3="4.384381"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.824108"
                              y3="-3.799152"
                              z3="3.48297"/>
                        <atom elementType="O"
                              id="a6"
                              x3="1.626367"
                              y3="-3.740066"
                              z3="4.368925"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.4343"
                              y3="-1.643088"
                              z3="1.833679"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.87117"
                              y3="-1.139582"
                              z3="0.443018"/>
                        <atom elementType="O"
                              id="a9"
                              x3="0.469403"
                              y3="-1.102852"
                              z3="2.467327"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-0.024538"
                              y3="-0.038105"
                              z3="0.025951"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.869639"
                              y3="-0.714888"
                              z3="0.569981"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.997352"
                              y3="-2.252025"
                              z3="-0.608703"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.432243"
                              y3="0.882122"
                              z3="0.091402"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.04728"
                              y3="-2.752509"
                              z3="-0.78453"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.69711"
                              y3="-3.014624"
                              z3="-0.265337"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.087356"
                              y3="-4.355061"
                              z3="2.280146"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.967711"
                              y3="-4.749312"
                              z3="2.337344"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-1.252996"
                              y3="-4.115148"
                              z3="3.857294"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-1.704611"
                              y3="-1.660795"
                              z3="-2.15904"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.716442"
                              y3="-0.814621"
                              z3="-2.468162"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.33166"
                              y3="0.006415"
                              z3="0.089717"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.908212"
                              y3="1.085364"
                              z3="0.179969"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.136076"
                              y3="-1.279486"
                              z3="-0.028301"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.62303"
                              y3="-2.130616"
                              z3="0.413949"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.223751"
                              y3="-1.482406"
                              z3="-1.099908"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.542005"
                              y3="-1.142779"
                              z3="0.557998"/>
                        <atom elementType="H"
                              id="a27"
                              x3="4.039129"
                              y3="-0.273567"
                              z3="0.123136"/>
                        <atom elementType="H"
                              id="a28"
                              x3="4.128952"
                              y3="-2.020402"
                              z3="0.289233"/>
                        <atom elementType="C"
                              id="a29"
                              x3="3.571013"
                              y3="-1.03535"
                              z3="2.08413"/>
                        <atom elementType="H"
                              id="a30"
                              x3="3.057186"
                              y3="-1.887315"
                              z3="2.536822"/>
                        <atom elementType="N"
                              id="a31"
                              x3="2.885024"
                              y3="0.200558"
                              z3="2.579014"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.802204"
                              y3="0.886644"
                              z3="1.813108"/>
                        <atom elementType="H"
                              id="a33"
                              x3="1.924707"
                              y3="-0.038457"
                              z3="2.851494"/>
                        <atom elementType="C"
                              id="a34"
                              x3="4.983687"
                              y3="-0.984122"
                              z3="2.657968"/>
                        <atom elementType="O"
                              id="a35"
                              x3="5.341996"
                              y3="-0.112664"
                              z3="3.405108"/>
                        <atom elementType="O"
                              id="a36"
                              x3="5.726724"
                              y3="-2.005332"
                              z3="2.251612"/>
                        <atom elementType="H"
                              id="a37"
                              x3="6.604043"
                              y3="-1.93086"
                              z3="2.653989"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.431966"
                              y3="0.58827"
                              z3="3.35427"/>
                     </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 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a33" 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="-1.08477"
                              y3="-2.695621"
                              z3="2.348857"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.795622"
                              y3="-3.174267"
                              z3="1.826013"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.585199"
                              y3="-3.278711"
                              z3="3.580438"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.620752"
                              y3="-2.559227"
                              z3="4.395621"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.859342"
                              y3="-3.741341"
                              z3="3.437943"/>
                        <atom elementType="O"
                              id="a6"
                              x3="1.716494"
                              y3="-3.581485"
                              z3="4.258818"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.445897"
                              y3="-1.637065"
                              z3="1.83324"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.881555"
                              y3="-1.140089"
                              z3="0.440211"/>
                        <atom elementType="O"
                              id="a9"
                              x3="0.462274"
                              y3="-1.09625"
                              z3="2.460139"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-0.032248"
                              y3="-0.041053"
                              z3="0.02141"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.880779"
                              y3="-0.714986"
                              z3="0.559813"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.00233"
                              y3="-2.259472"
                              z3="-0.604911"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.4403"
                              y3="0.879533"
                              z3="0.081594"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.05186"
                              y3="-2.762689"
                              z3="-0.770791"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.705184"
                              y3="-3.01889"
                              z3="-0.260737"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.065371"
                              y3="-4.381005"
                              z3="2.266198"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.961167"
                              y3="-4.742759"
                              z3="2.288638"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-1.201399"
                              y3="-4.140132"
                              z3="3.838987"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-1.698571"
                              y3="-1.678768"
                              z3="-2.164309"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.706387"
                              y3="-0.837378"
                              z3="-2.474073"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.32437"
                              y3="0.004408"
                              z3="0.095235"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.899667"
                              y3="1.083791"
                              z3="0.188077"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.12966"
                              y3="-1.281063"
                              z3="-0.019246"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.614287"
                              y3="-2.131955"
                              z3="0.420623"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.221189"
                              y3="-1.484537"
                              z3="-1.090505"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.533763"
                              y3="-1.147023"
                              z3="0.571665"/>
                        <atom elementType="H"
                              id="a27"
                              x3="4.036171"
                              y3="-0.281124"
                              z3="0.136116"/>
                        <atom elementType="H"
                              id="a28"
                              x3="4.11732"
                              y3="-2.027567"
                              z3="0.304846"/>
                        <atom elementType="C"
                              id="a29"
                              x3="3.562556"
                              y3="-1.03784"
                              z3="2.097673"/>
                        <atom elementType="H"
                              id="a30"
                              x3="3.043904"
                              y3="-1.883347"
                              z3="2.555586"/>
                        <atom elementType="N"
                              id="a31"
                              x3="2.889423"
                              y3="0.205553"
                              z3="2.590921"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.807959"
                              y3="0.889464"
                              z3="1.822663"/>
                        <atom elementType="H"
                              id="a33"
                              x3="1.929306"
                              y3="-0.022075"
                              z3="2.87289"/>
                        <atom elementType="C"
                              id="a34"
                              x3="4.975344"
                              y3="-1.002159"
                              z3="2.672174"/>
                        <atom elementType="O"
                              id="a35"
                              x3="5.343772"
                              y3="-0.137835"
                              z3="3.422922"/>
                        <atom elementType="O"
                              id="a36"
                              x3="5.705185"
                              y3="-2.032571"
                              z3="2.264932"/>
                        <atom elementType="H"
                              id="a37"
                              x3="6.580862"
                              y3="-1.976131"
                              z3="2.674029"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.445693"
                              y3="0.590808"
                              z3="3.361296"/>
                     </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 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a33" 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="-1.069347"
                              y3="-2.705327"
                              z3="2.345644"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.754238"
                              y3="-3.203233"
                              z3="1.806112"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.579632"
                              y3="-3.281554"
                              z3="3.58427"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.623298"
                              y3="-2.561206"
                              z3="4.398296"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.862517"
                              y3="-3.753914"
                              z3="3.457351"/>
                        <atom elementType="O"
                              id="a6"
                              x3="1.695858"
                              y3="-3.645522"
                              z3="4.311143"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.443969"
                              y3="-1.634356"
                              z3="1.838267"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.881473"
                              y3="-1.139041"
                              z3="0.444933"/>
                        <atom elementType="O"
                              id="a9"
                              x3="0.450673"
                              y3="-1.078928"
                              z3="2.472322"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-0.037185"
                              y3="-0.036003"
                              z3="0.028493"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.882471"
                              y3="-0.718167"
                              z3="0.565736"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.999359"
                              y3="-2.257267"
                              z3="-0.602413"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.450234"
                              y3="0.882938"
                              z3="0.080976"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.050625"
                              y3="-2.766441"
                              z3="-0.760363"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.710167"
                              y3="-3.013227"
                              z3="-0.2666"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.096007"
                              y3="-4.339802"
                              z3="2.261916"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.983377"
                              y3="-4.72206"
                              z3="2.296862"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-1.199048"
                              y3="-4.14215"
                              z3="3.838661"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-1.680144"
                              y3="-1.67312"
                              z3="-2.167782"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.680536"
                              y3="-0.838091"
                              z3="-2.471413"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.319845"
                              y3="0.011881"
                              z3="0.088598"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.896114"
                              y3="1.091933"
                              z3="0.1689"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.121849"
                              y3="-1.275683"
                              z3="-0.022754"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.605369"
                              y3="-2.123663"
                              z3="0.421732"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.210129"
                              y3="-1.483678"
                              z3="-1.093489"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.526778"
                              y3="-1.145395"
                              z3="0.565675"/>
                        <atom elementType="H"
                              id="a27"
                              x3="4.035536"
                              y3="-0.285506"
                              z3="0.125564"/>
                        <atom elementType="H"
                              id="a28"
                              x3="4.103775"
                              y3="-2.031493"
                              z3="0.302717"/>
                        <atom elementType="C"
                              id="a29"
                              x3="3.555026"
                              y3="-1.031294"
                              z3="2.090784"/>
                        <atom elementType="H"
                              id="a30"
                              x3="3.029819"
                              y3="-1.870627"
                              z3="2.55112"/>
                        <atom elementType="N"
                              id="a31"
                              x3="2.892115"
                              y3="0.218913"
                              z3="2.580026"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.820743"
                              y3="0.903519"
                              z3="1.811265"/>
                        <atom elementType="H"
                              id="a33"
                              x3="1.928364"
                              y3="0.003403"
                              z3="2.863218"/>
                        <atom elementType="C"
                              id="a34"
                              x3="4.965476"
                              y3="-1.011749"
                              z3="2.670862"/>
                        <atom elementType="O"
                              id="a35"
                              x3="5.33717"
                              y3="-0.162023"
                              z3="3.436987"/>
                        <atom elementType="O"
                              id="a36"
                              x3="5.687407"
                              y3="-2.044065"
                              z3="2.254101"/>
                        <atom elementType="H"
                              id="a37"
                              x3="6.55868"
                              y3="-2.009185"
                              z3="2.675433"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.451331"
                              y3="0.598322"
                              z3="3.351849"/>
                     </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 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a33" 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="-1.060142"
                              y3="-2.701576"
                              z3="2.344297"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.738531"
                              y3="-3.208723"
                              z3="1.805291"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.55067"
                              y3="-3.277274"
                              z3="3.57532"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.587906"
                              y3="-2.556242"
                              z3="4.388968"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.89459"
                              y3="-3.734848"
                              z3="3.428447"/>
                        <atom elementType="O"
                              id="a6"
                              x3="1.745136"
                              y3="-3.598979"
                              z3="4.260986"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.446128"
                              y3="-1.624541"
                              z3="1.835429"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.887288"
                              y3="-1.132764"
                              z3="0.442092"/>
                        <atom elementType="O"
                              id="a9"
                              x3="0.443713"
                              y3="-1.061247"
                              z3="2.468765"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-0.036901"
                              y3="-0.037154"
                              z3="0.017243"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.884762"
                              y3="-0.704678"
                              z3="0.566305"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.01665"
                              y3="-2.254099"
                              z3="-0.600212"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.444551"
                              y3="0.884264"
                              z3="0.066792"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.072038"
                              y3="-2.77094"
                              z3="-0.7585"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.733092"
                              y3="-3.002494"
                              z3="-0.259335"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.110786"
                              y3="-4.339033"
                              z3="2.239225"/>
                        <atom elementType="H"
                              id="a17"
                              x3="2.003669"
                              y3="-4.708817"
                              z3="2.261157"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-1.160604"
                              y3="-4.141695"
                              z3="3.838864"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-1.697217"
                              y3="-1.671142"
                              z3="-2.165881"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.694012"
                              y3="-0.842078"
                              z3="-2.473585"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.319963"
                              y3="0.004542"
                              z3="0.08657"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.900538"
                              y3="1.082131"
                              z3="0.167194"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.117841"
                              y3="-1.286379"
                              z3="-0.017038"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.595543"
                              y3="-2.13236"
                              z3="0.424276"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.212288"
                              y3="-1.49574"
                              z3="-1.086972"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.520181"
                              y3="-1.159838"
                              z3="0.579215"/>
                        <atom elementType="H"
                              id="a27"
                              x3="4.034085"
                              y3="-0.303781"
                              z3="0.137602"/>
                        <atom elementType="H"
                              id="a28"
                              x3="4.095487"
                              y3="-2.048996"
                              z3="0.323072"/>
                        <atom elementType="C"
                              id="a29"
                              x3="3.542437"
                              y3="-1.037828"
                              z3="2.103975"/>
                        <atom elementType="H"
                              id="a30"
                              x3="3.010158"
                              y3="-1.871494"
                              z3="2.567238"/>
                        <atom elementType="N"
                              id="a31"
                              x3="2.885668"
                              y3="0.219743"
                              z3="2.583181"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.812736"
                              y3="0.896526"
                              z3="1.807685"/>
                        <atom elementType="H"
                              id="a33"
                              x3="1.922863"
                              y3="0.009354"
                              z3="2.870837"/>
                        <atom elementType="C"
                              id="a34"
                              x3="4.950984"
                              y3="-1.021479"
                              z3="2.689059"/>
                        <atom elementType="O"
                              id="a35"
                              x3="5.324218"
                              y3="-0.165918"
                              z3="3.447808"/>
                        <atom elementType="O"
                              id="a36"
                              x3="5.670265"
                              y3="-2.060282"
                              z3="2.284188"/>
                        <atom elementType="H"
                              id="a37"
                              x3="6.540987"
                              y3="-2.021829"
                              z3="2.706075"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.448585"
                              y3="0.604828"
                              z3="3.349363"/>
                     </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 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a33" 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="-1.050688"
                              y3="-2.705383"
                              z3="2.339166"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.721088"
                              y3="-3.219521"
                              z3="1.796863"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.53522"
                              y3="-3.279104"
                              z3="3.568704"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.575055"
                              y3="-2.558134"
                              z3="4.382167"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.913092"
                              y3="-3.725377"
                              z3="3.417341"/>
                        <atom elementType="O"
                              id="a6"
                              x3="1.770091"
                              y3="-3.567249"
                              z3="4.239529"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.446207"
                              y3="-1.621048"
                              z3="1.833714"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.890256"
                              y3="-1.128438"
                              z3="0.441561"/>
                        <atom elementType="O"
                              id="a9"
                              x3="0.4375"
                              y3="-1.051234"
                              z3="2.469527"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-0.036369"
                              y3="-0.036602"
                              z3="0.013545"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.885218"
                              y3="-0.69577"
                              z3="0.570134"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.028512"
                              y3="-2.248331"
                              z3="-0.600929"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.441144"
                              y3="0.88622"
                              z3="0.059718"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.086776"
                              y3="-2.769457"
                              z3="-0.762748"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.748049"
                              y3="-2.993221"
                              z3="-0.258734"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.125281"
                              y3="-4.344898"
                              z3="2.235747"/>
                        <atom elementType="H"
                              id="a17"
                              x3="2.022094"
                              y3="-4.705147"
                              z3="2.254884"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-1.13907"
                              y3="-4.147456"
                              z3="3.833294"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-1.71131"
                              y3="-1.660683"
                              z3="-2.163887"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.703544"
                              y3="-0.838711"
                              z3="-2.475609"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.320394"
                              y3="0.000821"
                              z3="0.084479"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.904692"
                              y3="1.076655"
                              z3="0.161731"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.114386"
                              y3="-1.292974"
                              z3="-0.013249"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.587962"
                              y3="-2.136902"
                              z3="0.427118"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.212026"
                              y3="-1.504404"
                              z3="-1.082502"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.515512"
                              y3="-1.169376"
                              z3="0.586907"/>
                        <atom elementType="H"
                              id="a27"
                              x3="4.033687"
                              y3="-0.317296"
                              z3="0.142577"/>
                        <atom elementType="H"
                              id="a28"
                              x3="4.088214"
                              y3="-2.061785"
                              z3="0.336242"/>
                        <atom elementType="C"
                              id="a29"
                              x3="3.535209"
                              y3="-1.03997"
                              z3="2.111215"/>
                        <atom elementType="H"
                              id="a30"
                              x3="2.999284"
                              y3="-1.868986"
                              z3="2.578444"/>
                        <atom elementType="N"
                              id="a31"
                              x3="2.883004"
                              y3="0.223033"
                              z3="2.582657"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.808549"
                              y3="0.893599"
                              z3="1.801782"/>
                        <atom elementType="H"
                              id="a33"
                              x3="1.921047"
                              y3="0.017108"
                              z3="2.875383"/>
                        <atom elementType="C"
                              id="a34"
                              x3="4.943155"
                              y3="-1.025735"
                              z3="2.697679"/>
                        <atom elementType="O"
                              id="a35"
                              x3="5.320764"
                              y3="-0.164135"
                              z3="3.447329"/>
                        <atom elementType="O"
                              id="a36"
                              x3="5.657115"
                              y3="-2.072571"
                              z3="2.304145"/>
                        <atom elementType="H"
                              id="a37"
                              x3="6.528032"
                              y3="-2.033436"
                              z3="2.725488"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.449645"
                              y3="0.613039"
                              z3="3.343582"/>
                     </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 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a33" 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="-1.035765"
                              y3="-2.714598"
                              z3="2.329272"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.69284"
                              y3="-3.237842"
                              z3="1.779535"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.521224"
                              y3="-3.285056"
                              z3="3.560671"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.569291"
                              y3="-2.563749"
                              z3="4.37329"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.930721"
                              y3="-3.721274"
                              z3="3.415768"/>
                        <atom elementType="O"
                              id="a6"
                              x3="1.785981"
                              y3="-3.545832"
                              z3="4.236486"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.444217"
                              y3="-1.619155"
                              z3="1.831861"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.892213"
                              y3="-1.123278"
                              z3="0.441903"/>
                        <atom elementType="O"
                              id="a9"
                              x3="0.428589"
                              y3="-1.039816"
                              z3="2.473781"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-0.035319"
                              y3="-0.034582"
                              z3="0.011869"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.884141"
                              y3="-0.685751"
                              z3="0.577662"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.041964"
                              y3="-2.238511"
                              z3="-0.603713"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.437349"
                              y3="0.88959"
                              z3="0.053923"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.104047"
                              y3="-2.764703"
                              z3="-0.771869"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.765433"
                              y3="-2.979853"
                              z3="-0.261929"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.149724"
                              y3="-4.351009"
                              z3="2.241175"/>
                        <atom elementType="H"
                              id="a17"
                              x3="2.049947"
                              y3="-4.702396"
                              z3="2.264482"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-1.12073"
                              y3="-4.157086"
                              z3="3.823082"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-1.728223"
                              y3="-1.64064"
                              z3="-2.161388"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.713719"
                              y3="-0.828892"
                              z3="-2.477952"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.321152"
                              y3="-0.002279"
                              z3="0.081084"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.9105"
                              y3="1.071358"
                              z3="0.151946"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.109522"
                              y3="-1.300016"
                              z3="-0.009505"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.578366"
                              y3="-2.140718"
                              z3="0.431531"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.209334"
                              y3="-1.515233"
                              z3="-1.077817"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.509849"
                              y3="-1.180107"
                              z3="0.593444"/>
                        <atom elementType="H"
                              id="a27"
                              x3="4.033389"
                              y3="-0.333694"
                              z3="0.144563"/>
                        <atom elementType="H"
                              id="a28"
                              x3="4.07842"
                              y3="-2.077103"
                              z3="0.349798"/>
                        <atom elementType="C"
                              id="a29"
                              x3="3.527599"
                              y3="-1.040562"
                              z3="2.116989"/>
                        <atom elementType="H"
                              id="a30"
                              x3="2.987516"
                              y3="-1.863723"
                              z3="2.589556"/>
                        <atom elementType="N"
                              id="a31"
                              x3="2.881049"
                              y3="0.22898"
                              z3="2.578878"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.805193"
                              y3="0.892097"
                              z3="1.79154"/>
                        <atom elementType="H"
                              id="a33"
                              x3="1.919973"
                              y3="0.029056"
                              z3="2.877951"/>
                        <atom elementType="C"
                              id="a34"
                              x3="4.935314"
                              y3="-1.02874"
                              z3="2.703856"/>
                        <atom elementType="O"
                              id="a35"
                              x3="5.319394"
                              y3="-0.159879"
                              z3="3.441699"/>
                        <atom elementType="O"
                              id="a36"
                              x3="5.64172"
                              y3="-2.085763"
                              z3="2.323994"/>
                        <atom elementType="H"
                              id="a37"
                              x3="6.513141"
                              y3="-2.046965"
                              z3="2.74428"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.452314"
                              y3="0.624864"
                              z3="3.3333"/>
                     </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 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a33" 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="-1.026856"
                              y3="-2.72027"
                              z3="2.323619"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.676157"
                              y3="-3.248299"
                              z3="1.769285"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.515354"
                              y3="-3.289149"
                              z3="3.557017"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.57007"
                              y3="-2.568511"
                              z3="4.36978"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.938525"
                              y3="-3.721027"
                              z3="3.418519"/>
                        <atom elementType="O"
                              id="a6"
                              x3="1.790115"
                              y3="-3.541591"
                              z3="4.242265"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.442914"
                              y3="-1.618304"
                              z3="1.831482"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.89284"
                              y3="-1.120687"
                              z3="0.442619"/>
                        <atom elementType="O"
                              id="a9"
                              x3="0.422956"
                              y3="-1.033164"
                              z3="2.47745"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-0.034994"
                              y3="-0.033022"
                              z3="0.012032"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.883437"
                              y3="-0.681184"
                              z3="0.581976"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.047934"
                              y3="-2.233217"
                              z3="-0.60499"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.436052"
                              y3="0.891672"
                              z3="0.051811"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.112103"
                              y3="-2.762393"
                              z3="-0.775768"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.774036"
                              y3="-2.972484"
                              z3="-0.264213"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.164066"
                              y3="-4.351439"
                              z3="2.245519"/>
                        <atom elementType="H"
                              id="a17"
                              x3="2.065633"
                              y3="-4.699223"
                              z3="2.272079"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-1.112953"
                              y3="-4.163554"
                              z3="3.815856"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-1.734512"
                              y3="-1.629617"
                              z3="-2.160434"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.715775"
                              y3="-0.823995"
                              z3="-2.479074"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.321337"
                              y3="-0.003146"
                              z3="0.078953"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.913331"
                              y3="1.069391"
                              z3="0.145683"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.106463"
                              y3="-1.303069"
                              z3="-0.007831"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.573108"
                              y3="-2.141586"
                              z3="0.434885"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.206387"
                              y3="-1.521284"
                              z3="-1.075529"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.506674"
                              y3="-1.185013"
                              z3="0.595599"/>
                        <atom elementType="H"
                              id="a27"
                              x3="4.033188"
                              y3="-0.341986"
                              z3="0.143827"/>
                        <atom elementType="H"
                              id="a28"
                              x3="4.072574"
                              y3="-2.084724"
                              z3="0.355742"/>
                        <atom elementType="C"
                              id="a29"
                              x3="3.523832"
                              y3="-1.039873"
                              z3="2.118644"/>
                        <atom elementType="H"
                              id="a30"
                              x3="2.981377"
                              y3="-1.859751"
                              z3="2.593958"/>
                        <atom elementType="N"
                              id="a31"
                              x3="2.880665"
                              y3="0.23309"
                              z3="2.575798"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.805631"
                              y3="0.893098"
                              z3="1.785634"/>
                        <atom elementType="H"
                              id="a33"
                              x3="1.919449"
                              y3="0.037129"
                              z3="2.877353"/>
                        <atom elementType="C"
                              id="a34"
                              x3="4.931435"
                              y3="-1.030184"
                              z3="2.705712"/>
                        <atom elementType="O"
                              id="a35"
                              x3="5.318942"
                              y3="-0.159168"
                              z3="3.439209"/>
                        <atom elementType="O"
                              id="a36"
                              x3="5.633557"
                              y3="-2.091982"
                              z3="2.331172"/>
                        <atom elementType="H"
                              id="a37"
                              x3="6.50499"
                              y3="-2.055242"
                              z3="2.751654"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.453982"
                              y3="0.630895"
                              z3="3.327705"/>
                     </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 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a33" 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="-1.02525"
                              y3="-2.7216"
                              z3="2.322271"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.673196"
                              y3="-3.250309"
                              z3="1.76701"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.514912"
                              y3="-3.290304"
                              z3="3.556236"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.572151"
                              y3="-2.570286"
                              z3="4.369384"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.939715"
                              y3="-3.720335"
                              z3="3.420023"/>
                        <atom elementType="O"
                              id="a6"
                              x3="1.789721"
                              y3="-3.540414"
                              z3="4.245305"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.44292"
                              y3="-1.618164"
                              z3="1.831525"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.893013"
                              y3="-1.120135"
                              z3="0.442834"/>
                        <atom elementType="O"
                              id="a9"
                              x3="0.421411"
                              y3="-1.031899"
                              z3="2.478534"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-0.034938"
                              y3="-0.032659"
                              z3="0.012228"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.883354"
                              y3="-0.68021"
                              z3="0.582744"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.049078"
                              y3="-2.232194"
                              z3="-0.605117"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.435763"
                              y3="0.89215"
                              z3="0.051766"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.113796"
                              y3="-2.762358"
                              z3="-0.775925"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.776136"
                              y3="-2.970685"
                              z3="-0.264678"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.167818"
                              y3="-4.349966"
                              z3="2.247071"/>
                        <atom elementType="H"
                              id="a17"
                              x3="2.069811"
                              y3="-4.696592"
                              z3="2.274654"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-1.111625"
                              y3="-4.165805"
                              z3="3.81339"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-1.734866"
                              y3="-1.627497"
                              z3="-2.160503"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.715041"
                              y3="-0.823254"
                              z3="-2.479154"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.321391"
                              y3="-0.003269"
                              z3="0.078575"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.913913"
                              y3="1.069022"
                              z3="0.144644"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.1058"
                              y3="-1.303652"
                              z3="-0.007612"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.57209"
                              y3="-2.141615"
                              z3="0.435768"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.205414"
                              y3="-1.522678"
                              z3="-1.075169"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.506097"
                              y3="-1.185933"
                              z3="0.595611"/>
                        <atom elementType="H"
                              id="a27"
                              x3="4.0331"
                              y3="-0.343519"
                              z3="0.143272"/>
                        <atom elementType="H"
                              id="a28"
                              x3="4.071452"
                              y3="-2.086134"
                              z3="0.356317"/>
                        <atom elementType="C"
                              id="a29"
                              x3="3.523332"
                              y3="-1.039922"
                              z3="2.118565"/>
                        <atom elementType="H"
                              id="a30"
                              x3="2.980529"
                              y3="-1.859296"
                              z3="2.594312"/>
                        <atom elementType="N"
                              id="a31"
                              x3="2.88069"
                              y3="0.233494"
                              z3="2.575134"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.806636"
                              y3="0.893463"
                              z3="1.784852"/>
                        <atom elementType="H"
                              id="a33"
                              x3="1.919125"
                              y3="0.038334"
                              z3="2.876274"/>
                        <atom elementType="C"
                              id="a34"
                              x3="4.930926"
                              y3="-1.030644"
                              z3="2.705655"/>
                        <atom elementType="O"
                              id="a35"
                              x3="5.318616"
                              y3="-0.159973"
                              z3="3.439465"/>
                        <atom elementType="O"
                              id="a36"
                              x3="5.632734"
                              y3="-2.09256"
                              z3="2.330848"/>
                        <atom elementType="H"
                              id="a37"
                              x3="6.504086"
                              y3="-2.056475"
                              z3="2.75157"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.453861"
                              y3="0.631014"
                              z3="3.327316"/>
                     </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 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a33" 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="-1.024023"
                              y3="-2.722427"
                              z3="2.321335"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.671403"
                              y3="-3.251407"
                              z3="1.765683"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.514076"
                              y3="-3.291043"
                              z3="3.555509"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.573027"
                              y3="-2.571572"
                              z3="4.369025"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.941167"
                              y3="-3.719336"
                              z3="3.420367"/>
                        <atom elementType="O"
                              id="a6"
                              x3="1.790345"
                              y3="-3.538946"
                              z3="4.24639"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.443039"
                              y3="-1.617862"
                              z3="1.831561"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.893275"
                              y3="-1.119517"
                              z3="0.443024"/>
                        <atom elementType="O"
                              id="a9"
                              x3="0.420244"
                              y3="-1.030826"
                              z3="2.479279"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-0.034801"
                              y3="-0.03242"
                              z3="0.012283"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.883326"
                              y3="-0.679061"
                              z3="0.583351"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.050294"
                              y3="-2.231321"
                              z3="-0.605051"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.435272"
                              y3="0.892559"
                              z3="0.051391"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.1155"
                              y3="-2.762379"
                              z3="-0.775824"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.778152"
                              y3="-2.96909"
                              z3="-0.264745"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.170831"
                              y3="-4.348056"
                              z3="2.247193"/>
                        <atom elementType="H"
                              id="a17"
                              x3="2.07329"
                              y3="-4.693451"
                              z3="2.275021"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-1.109871"
                              y3="-4.16749"
                              z3="3.811555"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-1.735419"
                              y3="-1.625882"
                              z3="-2.160446"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.71455"
                              y3="-0.823055"
                              z3="-2.479314"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.321539"
                              y3="-0.003637"
                              z3="0.078239"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.91464"
                              y3="1.068369"
                              z3="0.143602"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.105208"
                              y3="-1.304517"
                              z3="-0.007191"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.571066"
                              y3="-2.141936"
                              z3="0.436718"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.204675"
                              y3="-1.52429"
                              z3="-1.074607"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.50556"
                              y3="-1.187142"
                              z3="0.595955"/>
                        <atom elementType="H"
                              id="a27"
                              x3="4.032988"
                              y3="-0.345271"
                              z3="0.143104"/>
                        <atom elementType="H"
                              id="a28"
                              x3="4.070465"
                              y3="-2.08777"
                              z3="0.35721"/>
                        <atom elementType="C"
                              id="a29"
                              x3="3.522855"
                              y3="-1.040253"
                              z3="2.118823"/>
                        <atom elementType="H"
                              id="a30"
                              x3="2.979939"
                              y3="-1.859254"
                              z3="2.595075"/>
                        <atom elementType="N"
                              id="a31"
                              x3="2.880374"
                              y3="0.233463"
                              z3="2.574731"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.807537"
                              y3="0.893498"
                              z3="1.784425"/>
                        <atom elementType="H"
                              id="a33"
                              x3="1.918341"
                              y3="0.038775"
                              z3="2.87486"/>
                        <atom elementType="C"
                              id="a34"
                              x3="4.930429"
                              y3="-1.030938"
                              z3="2.705944"/>
                        <atom elementType="O"
                              id="a35"
                              x3="5.318096"
                              y3="-0.160271"
                              z3="3.43976"/>
                        <atom elementType="O"
                              id="a36"
                              x3="5.632208"
                              y3="-2.092923"
                              z3="2.331232"/>
                        <atom elementType="H"
                              id="a37"
                              x3="6.503539"
                              y3="-2.056885"
                              z3="2.752007"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.452923"
                              y3="0.630706"
                              z3="3.327522"/>
                     </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 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a33" 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="-1.023948"
                              y3="-2.722849"
                              z3="2.320897"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.671582"
                              y3="-3.251456"
                              z3="1.765196"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.51447"
                              y3="-3.291575"
                              z3="3.555197"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.574429"
                              y3="-2.572435"
                              z3="4.368945"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.941127"
                              y3="-3.71892"
                              z3="3.420987"/>
                        <atom elementType="O"
                              id="a6"
                              x3="1.789428"
                              y3="-3.538909"
                              z3="4.247979"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.443174"
                              y3="-1.617959"
                              z3="1.831667"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.893305"
                              y3="-1.119182"
                              z3="0.443258"/>
                        <atom elementType="O"
                              id="a9"
                              x3="0.419891"
                              y3="-1.031022"
                              z3="2.479795"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-0.034482"
                              y3="-0.032347"
                              z3="0.012576"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.883157"
                              y3="-0.678338"
                              z3="0.583792"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.050895"
                              y3="-2.230768"
                              z3="-0.604965"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.434684"
                              y3="0.892754"
                              z3="0.05145"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.116388"
                              y3="-2.762339"
                              z3="-0.775728"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.779213"
                              y3="-2.968138"
                              z3="-0.26477"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.172225"
                              y3="-4.346449"
                              z3="2.247453"/>
                        <atom elementType="H"
                              id="a17"
                              x3="2.074876"
                              y3="-4.691287"
                              z3="2.275785"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-1.109852"
                              y3="-4.168504"
                              z3="3.810562"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-1.735592"
                              y3="-1.624781"
                              z3="-2.160332"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.714099"
                              y3="-0.822766"
                              z3="-2.479239"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.321881"
                              y3="-0.00397"
                              z3="0.078063"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.91533"
                              y3="1.067854"
                              z3="0.142941"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.10514"
                              y3="-1.305125"
                              z3="-0.007052"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.570822"
                              y3="-2.142263"
                              z3="0.43718"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.20444"
                              y3="-1.525271"
                              z3="-1.074404"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.505591"
                              y3="-1.187842"
                              z3="0.5959"/>
                        <atom elementType="H"
                              id="a27"
                              x3="4.033035"
                              y3="-0.346117"
                              z3="0.142804"/>
                        <atom elementType="H"
                              id="a28"
                              x3="4.070382"
                              y3="-2.088576"
                              z3="0.357287"/>
                        <atom elementType="C"
                              id="a29"
                              x3="3.523093"
                              y3="-1.040623"
                              z3="2.118732"/>
                        <atom elementType="H"
                              id="a30"
                              x3="2.980615"
                              y3="-1.85977"
                              z3="2.595243"/>
                        <atom elementType="N"
                              id="a31"
                              x3="2.88001"
                              y3="0.232817"
                              z3="2.574507"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.808404"
                              y3="0.893369"
                              z3="1.784582"/>
                        <atom elementType="H"
                              id="a33"
                              x3="1.917466"
                              y3="0.037858"
                              z3="2.872993"/>
                        <atom elementType="C"
                              id="a34"
                              x3="4.930724"
                              y3="-1.030524"
                              z3="2.705707"/>
                        <atom elementType="O"
                              id="a35"
                              x3="5.317841"
                              y3="-0.159804"
                              z3="3.439736"/>
                        <atom elementType="O"
                              id="a36"
                              x3="5.63321"
                              y3="-2.091923"
                              z3="2.330631"/>
                        <atom elementType="H"
                              id="a37"
                              x3="6.504591"
                              y3="-2.055296"
                              z3="2.751248"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.45138"
                              y3="0.629619"
                              z3="3.328393"/>
                     </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 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a33" 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="-1.024005"
                              y3="-2.722857"
                              z3="2.320869"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.671707"
                              y3="-3.251404"
                              z3="1.765193"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.514257"
                              y3="-3.291676"
                              z3="3.555021"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.574529"
                              y3="-2.57279"
                              z3="4.368973"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.94155"
                              y3="-3.718239"
                              z3="3.420583"/>
                        <atom elementType="O"
                              id="a6"
                              x3="1.789873"
                              y3="-3.538053"
                              z3="4.247501"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.443354"
                              y3="-1.617865"
                              z3="1.83176"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.893423"
                              y3="-1.118902"
                              z3="0.443418"/>
                        <atom elementType="O"
                              id="a9"
                              x3="0.419689"
                              y3="-1.031022"
                              z3="2.480022"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-0.034278"
                              y3="-0.032355"
                              z3="0.012692"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.883117"
                              y3="-0.677732"
                              z3="0.584048"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.05144"
                              y3="-2.230436"
                              z3="-0.604804"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.434265"
                              y3="0.89285"
                              z3="0.051183"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.117152"
                              y3="-2.762428"
                              z3="-0.77547"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.780128"
                              y3="-2.967467"
                              z3="-0.264666"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.172813"
                              y3="-4.345387"
                              z3="2.246854"/>
                        <atom elementType="H"
                              id="a17"
                              x3="2.075573"
                              y3="-4.689941"
                              z3="2.27508"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-1.109201"
                              y3="-4.168971"
                              z3="3.81016"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-1.735748"
                              y3="-1.624173"
                              z3="-2.160231"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.713757"
                              y3="-0.822825"
                              z3="-2.479209"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.322106"
                              y3="-0.004318"
                              z3="0.077914"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.915844"
                              y3="1.067361"
                              z3="0.142287"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.105037"
                              y3="-1.305708"
                              z3="-0.006804"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.570517"
                              y3="-2.142633"
                              z3="0.437583"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.20435"
                              y3="-1.52612"
                              z3="-1.074101"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.505515"
                              y3="-1.188543"
                              z3="0.596136"/>
                        <atom elementType="H"
                              id="a27"
                              x3="4.033047"
                              y3="-0.346979"
                              z3="0.142845"/>
                        <atom elementType="H"
                              id="a28"
                              x3="4.070193"
                              y3="-2.089393"
                              z3="0.357699"/>
                        <atom elementType="C"
                              id="a29"
                              x3="3.523112"
                              y3="-1.040982"
                              z3="2.118932"/>
                        <atom elementType="H"
                              id="a30"
                              x3="2.980948"
                              y3="-1.860193"
                              z3="2.595721"/>
                        <atom elementType="N"
                              id="a31"
                              x3="2.879594"
                              y3="0.232307"
                              z3="2.574473"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.809139"
                              y3="0.893272"
                              z3="1.784845"/>
                        <atom elementType="H"
                              id="a33"
                              x3="1.916592"
                              y3="0.037201"
                              z3="2.871507"/>
                        <atom elementType="C"
                              id="a34"
                              x3="4.93076"
                              y3="-1.030271"
                              z3="2.705858"/>
                        <atom elementType="O"
                              id="a35"
                              x3="5.317421"
                              y3="-0.159498"
                              z3="3.440057"/>
                        <atom elementType="O"
                              id="a36"
                              x3="5.633801"
                              y3="-2.091238"
                              z3="2.33058"/>
                        <atom elementType="H"
                              id="a37"
                              x3="6.505173"
                              y3="-2.054179"
                              z3="2.751179"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.449944"
                              y3="0.628729"
                              z3="3.329308"/>
                     </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 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a33" 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">-1406.326206563004</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.331313121951</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.331469693588</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.331592667288</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.331684786822</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.331811142730</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.332005345601</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.332215312841</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.332382637481</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.332568100950</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.332731871447</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.332663017638</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.332951697948</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.333013302188</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.333056343218</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.333143476349</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.333169331896</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.333204618596</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.333218577064</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.333232191388</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.333236210734</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.333236431499</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.333236527692</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.333236571245</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.333236586280</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">0.337735 -0.006887 -0.030490 0.048298 -0.413977 0.140934 -0.338045 -0.139809 0.084236 0.326464 0.054146 -0.248987 0.006630 0.005649 0.010417 0.312489 -0.067332 0.048757 0.484515 -0.139247 -0.353886 0.074515 -0.012123 0.027453 0.050804 -0.003550 0.042625 0.043645 -0.054788 0.043910 0.589594 0.016122 -0.016490 -0.411279 0.124511 0.376593 -0.045069 0.031914</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">7.1686 0.8039 6.0846 0.8661 5.7238 8.2608 5.6891 5.9758 8.4734 7.1811 0.8499 6.1932 0.7963 0.8683 0.8869 8.2950 0.7568 0.8390 16.1011 0.8953 5.8391 8.3746 6.1307 0.9218 0.8521 6.2194 0.8569 0.8710 5.9584 0.9036 7.0690 0.7672 0.7605 5.6957 8.3089 8.2570 0.7356 0.7696</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">-0.1686 0.1961 -0.0846 0.1339 0.2762 -0.2608 0.3109 0.0242 -0.4734 -0.1811 0.1501 -0.1932 0.2037 0.1317 0.1131 -0.2950 0.2432 0.1610 -0.1011 0.1047 0.1609 -0.3746 -0.1307 0.0782 0.1479 -0.2194 0.1431 0.1290 0.0416 0.0964 -0.0690 0.2328 0.2395 0.3043 -0.3089 -0.2570 0.2644 0.2304</array>
                     <array dataType="xsd:double" dictRef="o:va" size="38">3.2353 1.0042 3.7859 1.0181 4.2823 2.2472 4.0857 3.8707 2.0118 3.1282 0.9975 4.0056 1.0041 0.9870 1.0042 2.1301 1.0120 1.0013 2.1712 1.0298 4.2969 2.1066 3.7683 1.0292 1.0002 3.9332 1.0093 1.0180 3.8538 1.0606 3.5584 1.0339 1.0363 4.3289 2.1857 2.2524 0.9965 1.0075</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="38">3.2353 1.0042 3.7859 1.0181 4.2823 2.2472 4.0857 3.8707 2.0118 3.1282 0.9975 4.0056 1.0041 0.9870 1.0042 2.1301 1.0120 1.0013 2.1712 1.0298 4.2969 2.1066 3.7683 1.0292 1.0002 3.9332 1.0093 1.0180 3.8538 1.0606 3.5584 1.0339 1.0363 4.3289 2.1857 2.2524 0.9965 1.0075</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">0.9533 0.8784 1.3328 0.9659 0.9326 0.9790 2.1648 1.1409 0.9390 1.7180 0.9428 0.9619 0.9289 0.1169 0.9343 1.2678 0.9794 0.9761 1.0557 0.9425 1.0080 1.9455 0.9366 0.9855 0.9564 0.9206 0.9836 0.9913 0.9475 0.9729 0.9235 0.9608 0.8843 0.8815 0.8967 2.0134 1.2882 0.9352</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 8 32 9 12 9 20 11 13 11 14 11 18 15 16 18 19 20 21 20 22 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">-0.168626 0.196116 -0.084621 0.133903 0.276226 -0.260821 0.310868 0.024229 -0.473431 -0.181089 0.150081 -0.193203 0.203687 0.131651 0.113094 -0.294961 0.243208 0.161010 -0.101132 0.104749 0.160933 -0.374615 -0.130691 0.078179 0.147935 -0.219353 0.143096 0.129024 0.041615 0.096399 -0.068980 0.232803 0.239512 0.304276 -0.308948 -0.256952 0.264410 0.230418</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">47.99 66.85 76.10 79.16 95.07 105.82 119.05 122.18 157.61 181.74 191.31 206.44 221.09 235.06 245.09 286.50 310.14 323.04 347.25 370.96 380.14 390.70 396.64 419.44 468.76 517.94 529.83 543.55 566.87 572.83 608.55 622.42 626.79 654.01 678.33 700.89 717.57 754.11 764.35 786.43 787.08 793.62 816.64 837.13 857.71 875.09 919.82 930.16 959.54 989.01 1032.39 1052.57 1066.57 1082.30 1096.04 1109.02 1176.55 1187.50 1204.82 1209.65 1234.04 1239.21 1264.90 1273.94 1309.05 1318.30 1333.39 1342.79 1342.88 1365.16 1374.89 1397.50 1408.06 1417.23 1437.74 1451.38 1464.51 1471.99 1487.83 1501.21 1503.21 1508.41 1534.96 1596.08 1612.95 1670.35 1679.89 1719.89 1776.50 1818.58 2636.45 2983.50 2993.72 3000.39 3005.51 3010.44 3015.17 3042.46 3048.36 3060.92 3073.44 3090.17 3098.44 3263.29 3490.62 3536.87 3596.65 3598.12</array>
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               </module>
               <module cmlx:templateRef="orbitalenergies">
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         <module dictRef="cc:finalization" id="finalization">
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                        id="a8"
                        x3="-0.893326"
                        y3="-1.118813"
                        z3="0.443586"/>
                  <atom elementType="O"
                        id="a9"
                        x3="0.419896"
                        y3="-1.031368"
                        z3="2.480161"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-0.034045"
                        y3="-0.03238"
                        z3="0.012883"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.882957"
                        y3="-0.677514"
                        z3="0.584254"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.051508"
                        y3="-2.230277"
                        z3="-0.604691"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.433953"
                        y3="0.892865"
                        z3="0.051143"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.117264"
                        y3="-2.762313"
                        z3="-0.775462"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.780219"
                        y3="-2.96729"
                        z3="-0.264559"/>
                  <atom elementType="O"
                        id="a16"
                        x3="1.172196"
                        y3="-4.345634"
                        z3="2.246587"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.074833"
                        y3="-4.690507"
                        z3="2.274808"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.109713"
                        y3="-4.168859"
                        z3="3.810333"/>
                  <atom elementType="S"
                        id="a19"
                        x3="-1.735872"
                        y3="-1.623839"
                        z3="-2.160024"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.713724"
                        y3="-0.822746"
                        z3="-2.479135"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.322353"
                        y3="-0.004477"
                        z3="0.077805"/>
                  <atom elementType="O"
                        id="a22"
                        x3="1.916204"
                        y3="1.067154"
                        z3="0.1418"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.105182"
                        y3="-1.305951"
                        z3="-0.006719"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.57062"
                        y3="-2.1428"
                        z3="0.437758"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.2045"
                        y3="-1.526483"
                        z3="-1.07399"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.505687"
                        y3="-1.188733"
                        z3="0.596168"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.033161"
                        y3="-0.347196"
                        z3="0.142762"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.070389"
                        y3="-2.089588"
                        z3="0.357803"/>
                  <atom elementType="C"
                        id="a29"
                        x3="3.523377"
                        y3="-1.040989"
                        z3="2.118945"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.981566"
                        y3="-1.860349"
                        z3="2.595894"/>
                  <atom elementType="N"
                        id="a31"
                        x3="2.879372"
                        y3="0.232083"
                        z3="2.574381"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.809558"
                        y3="0.893333"
                        z3="1.784972"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.916105"
                        y3="0.036696"
                        z3="2.870459"/>
                  <atom elementType="C"
                        id="a34"
                        x3="4.931068"
                        y3="-1.029633"
                        z3="2.705754"/>
                  <atom elementType="O"
                        id="a35"
                        x3="5.317384"
                        y3="-0.158654"
                        z3="3.439885"/>
                  <atom elementType="O"
                        id="a36"
                        x3="5.634574"
                        y3="-2.090286"
                        z3="2.330452"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.505979"
                        y3="-2.052752"
                        z3="2.750937"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.448989"
                        y3="0.628342"
                        z3="3.329835"/>
               </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 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a33" 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="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1406.24481003</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">1880.41576143</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3286.66057145</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5643.44380286</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2356.78323140</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2806.91392003</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1400.66911000</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00398074</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">81.000003346123</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">81.000003346123</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">162.000006692246</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-105.328217235688</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-7.055384285725</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-112.383601521413</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">-1405.99726447</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1405.99632026</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1405.99632026</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.06557348</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-1406.06189374</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.26431282</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="883"
                            units="nonsi:electronvolt">-2421.0437 -528.2165 -527.8476 -526.7379 -526.4002 -526.2269 -525.8438 -398.7884 -397.2054 -396.6320 -287.3866 -286.8902 -286.7327 -286.3643 -285.6055 -285.1174 -284.6787 -284.1659 -283.9005 -283.7881 -221.7958 -166.1869 -166.0700 -165.9219 -38.0930 -37.5938 -36.5621 -35.9497 -35.6895 -35.0417 -34.5227 -33.1927 -32.8648 -29.7951 -29.2880 -27.9883 -27.8979 -26.6405 -25.4119 -24.3682 -24.2542 -24.0031 -23.6179 -23.2106 -22.9885 -22.5396 -21.7333 -21.3775 -20.7977 -20.7403 -20.4193 -20.2742 -20.1824 -20.0225 -19.8691 -19.5998 -19.3641 -19.2026 -19.1211 -18.7050 -18.5340 -18.2442 -17.8794 -17.6978 -17.6078 -17.5200 -17.2413 -16.9029 -16.7770 -16.5627 -16.3035 -15.8551 -15.5402 -15.3098 -14.8843 -14.8042 -14.4015 -14.1074 -13.8690 -13.7370 -12.4766 -1.7611 -1.4590 -1.3785 -1.1612 -0.8550 -0.4936 -0.3274 -0.1389 -0.0078 0.1658 0.6044 0.6957 1.0231 1.0706 1.3774 1.4145 1.5688 1.7417 1.8678 2.0821 2.1803 2.3828 2.4763 2.7283 2.9856 3.1656 3.3391 3.5247 3.6644 3.8645 3.9034 4.0362 4.1250 4.2119 4.4339 4.5284 4.7845 4.9237 5.1679 5.3079 5.5326 5.6738 5.8118 5.9550 6.0411 6.1573 6.3741 6.5004 6.6625 6.7310 6.9440 7.0686 7.2158 7.3818 7.4598 7.6821 7.7770 7.9509 8.1922 8.3470 8.5040 8.7008 8.7965 9.0082 9.0300 9.2170 9.2427 9.3292 9.5077 9.5797 9.7109 9.8556 10.1207 10.1775 10.2410 10.3975 10.4434 10.6104 10.6849 10.8247 11.0890 11.1343 11.2071 11.3877 11.4619 11.5497 11.6164 11.7067 11.7659 11.9729 12.1258 12.3299 12.3454 12.5089 12.7590 12.9406 13.0728 13.1298 13.2538 13.5727 13.6245 13.7657 13.9490 14.1230 14.1841 14.3352 14.3943 14.7071 15.0388 15.1520 15.2790 15.4386 15.6609 15.8738 16.0057 16.3463 16.4861 16.6147 16.8223 16.8374 17.1201 17.3348 17.5246 17.6769 17.8919 18.0744 18.2626 18.3991 18.8146 18.9267 19.2605 19.4841 19.5417 19.5774 19.8008 20.2032 20.2936 20.5452 20.7794 20.7969 21.1941 21.5045 21.6322 21.8410 22.0602 22.2029 22.3443 22.4293 22.8364 22.9312 23.1674 23.2988 23.3708 23.5779 23.7658 23.9390 24.1083 24.2810 24.3898 24.5685 24.6923 24.8343 25.2120 25.4949 25.7192 25.7989 26.1386 26.3974 26.5463 26.6623 26.9083 27.0751 27.1242 27.3908 27.5208 27.6149 27.8179 28.2645 28.3588 28.5406 28.6471 28.9050 29.0160 29.2377 29.3241 29.6520 29.7817 30.1548 30.2420 30.5087 30.6500 30.8568 31.0168 31.1917 31.5085 31.7542 31.9666 32.0045 32.2177 32.3674 32.5188 32.6858 32.8066 33.1110 33.2424 33.4608 33.6018 33.8269 34.0994 34.2567 34.4686 34.5984 34.6290 34.9136 35.0975 35.2719 35.5054 35.6299 35.7611 35.9863 36.2324 36.3821 36.7846 36.9871 37.0599 37.2705 37.3977 37.7208 38.0458 38.1662 38.2681 38.4553 38.5505 38.6781 38.8605 39.0776 39.3838 39.5026 39.8039 40.0639 40.2334 40.4482 40.6338 40.8723 40.9688 41.3351 41.4609 41.6177 41.8896 42.0111 42.1210 42.2764 42.3209 42.3692 42.8182 43.0257 43.2947 43.5397 43.6709 43.7953 43.9275 44.3643 44.5295 44.7061 44.9384 45.3562 45.4136 45.8070 45.8631 46.0880 46.3231 46.6103 46.7913 47.3222 47.4895 47.5560 47.8691 48.1399 48.2335 48.5860 48.7076 48.9605 49.2094 49.9085 50.0810 50.3337 50.3662 50.7537 50.9362 51.1492 51.2097 51.6047 51.6334 51.8543 52.2003 52.3099 52.4038 52.8799 53.1063 53.6850 53.8695 53.9960 54.2171 54.4581 54.7589 54.9104 55.0651 55.2883 55.4412 55.6276 55.9304 56.1009 56.2676 56.6894 57.2071 57.5693 57.6392 57.8530 58.0630 58.2646 58.9071 59.3016 59.6398 59.9010 59.9694 60.3011 60.8055 61.1251 61.1747 61.7568 62.3427 62.4828 62.6423 62.9081 63.7051 63.8317 64.3244 64.6846 64.8388 65.0117 65.9925 66.3489 66.7667 66.9074 67.4832 67.6927 68.1418 68.5026 68.6594 68.7494 68.8658 69.0389 69.6609 69.8373 70.0794 70.3674 70.4836 70.7427 71.1509 71.2443 71.3858 72.0171 72.2164 72.6894 72.7837 73.1129 73.4611 73.5860 73.9832 74.2906 74.4316 74.5052 74.8521 74.9529 75.2244 75.5237 75.6119 75.7607 76.0271 76.3811 76.5182 76.7062 77.0247 77.4760 77.7237 77.7741 78.0296 78.1003 78.3906 78.6718 78.9331 79.0102 79.3016 79.5346 79.6928 79.9941 80.1627 80.4458 80.4853 80.6954 80.8489 81.2536 81.4772 81.7019 81.7331 81.9782 82.2916 82.4370 82.5053 82.6637 82.9400 83.1872 83.2979 83.4286 83.6643 83.8608 83.9020 84.1502 84.2936 84.5112 84.6553 84.9324 85.2345 85.3223 85.4802 85.6427 85.8658 85.9562 86.0635 86.3105 86.5824 86.6675 86.7855 86.9195 87.0614 87.3137 87.3916 87.6772 87.9400 88.0571 88.1888 88.3762 88.4789 88.7040 88.9276 89.1681 89.2263 89.4492 89.7088 89.8867 90.4188 90.5697 90.6647 90.8674 91.0495 91.0723 91.2207 91.5085 91.6573 91.8823 92.1450 92.2721 92.5153 92.7442 92.9859 93.0940 93.3028 93.4872 93.5802 93.7163 94.1136 94.3654 94.3962 94.5595 94.7629 94.9497 95.2113 95.2764 95.5284 95.7559 95.9169 96.1798 96.2468 96.5678 96.6632 96.8286 96.9798 97.3316 97.7120 97.8117 98.1252 98.2703 98.4428 98.6892 98.8984 99.0696 99.2891 99.3794 99.7363 100.0448 100.1491 100.3802 100.5133 100.8062 100.9346 101.0670 101.3012 101.5124 101.7825 101.9875 102.3270 102.5662 102.7149 102.9357 103.2666 103.3902 103.5153 103.8649 104.3880 104.4562 104.6770 104.8168 105.2171 105.3878 105.6291 105.8820 106.0813 106.3895 106.5306 106.5924 106.8955 107.1720 107.2260 107.4126 107.6977 108.1761 108.4125 108.4879 108.8744 109.0868 109.1692 109.3703 109.7650 109.8603 110.0080 110.1043 110.2412 110.4672 110.7737 110.9286 111.1495 111.5014 111.7105 111.9857 112.0750 112.3280 112.5693 112.8669 112.9918 113.3721 113.6188 113.8402 114.0013 114.2277 114.3383 114.5932 114.6452 114.9067 115.2104 115.4482 115.7933 115.9414 116.1345 116.2418 116.6672 116.7793 116.9352 117.2172 117.4617 117.6311 117.9858 118.1197 118.7175 119.0220 119.0578 119.3110 119.6769 120.1115 120.1542 120.6636 120.7521 121.4373 121.6381 121.8213 122.1976 122.6330 123.0648 123.6694 123.7137 124.0106 124.1207 124.3212 124.8671 125.2251 125.7955 125.9712 126.2334 126.4478 126.5772 126.7971 127.1883 127.7265 127.9015 128.0843 128.8703 128.9279 129.2805 129.4445 129.7494 130.1634 130.3337 130.9587 131.1897 131.2707 131.3784 131.6307 132.3131 132.5982 132.7277 133.4926 133.8392 134.0329 134.1561 134.2388 134.8896 134.9474 135.5951 135.7519 136.3248 137.0580 137.1533 137.4360 137.5657 137.9233 138.3567 138.7804 139.0423 139.3399 139.8131 139.9956 140.1627 140.2808 140.5400 140.5915 141.0666 141.2817 141.6943 142.1864 142.4762 142.5864 142.7534 143.1351 143.4809 143.9848 144.2833 144.4260 144.8616 145.5574 145.6256 146.2924 146.4074 146.4329 146.9210 147.1383 147.3299 147.4640 148.5698 148.7065 149.1752 149.2941 149.4796 149.5909 149.9000 150.5239 150.5455 150.9311 151.3783 151.5344 151.9486 152.3422 152.5699 152.6091 153.1677 153.3193 153.4733 153.7569 154.1991 154.5502 154.5990 154.7167 155.2857 155.8009 156.5443 156.6402 157.1339 157.4751 158.1961 158.3339 160.0204 160.6195 161.0538 161.5401 162.3551 162.5580 162.7048 163.4159 164.1020 165.0898 165.6277 167.1197 167.4725 167.9967 168.2910 169.2381 170.1605 171.7922 172.4234 172.5788 172.9100 173.0766 174.3688 174.8151 175.3165 175.5388 175.6982 175.8577 176.3979 176.7496 177.0163 177.4098 177.9179 178.2234 178.5340 179.1827 179.4800 180.3171 181.3248 181.6932 182.1558 183.1478 183.2685 184.4117 184.6220 185.0265 185.7548 185.9723 186.2291 186.2682 186.3653 186.7301 187.0282 187.5833 188.2871 188.6004 189.0673 189.6827 192.8939 193.4408 193.8560 195.0339 195.3103 196.9625 197.6709 199.5254 202.1393 202.4469 203.0676 204.1225 204.4275 243.0752 253.6910 256.3330 551.9677 627.6696 628.3333 631.6236 632.5649 635.4757 636.3014 637.0817 638.7439 639.0372 639.8713 896.1940 896.9177 900.5860 1192.6243 1193.9820 1195.5697 1196.1804 1197.2641 1199.9740</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">-0.178782 0.192680 -0.066806 0.142389 0.289784 -0.284924 0.292001 0.031002 -0.467016 -0.189581 0.148856 -0.176796 0.195197 0.125778 0.109937 -0.277649 0.235532 0.136921 -0.106715 0.105681 0.182346 -0.371494 -0.124765 0.063535 0.146126 -0.239321 0.142027 0.131383 0.064617 0.086674 -0.047788 0.231654 0.243417 0.304832 -0.298735 -0.252312 0.254306 0.226007</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">0.351041 -0.018511 -0.023487 0.041858 -0.444770 0.131118 -0.358109 -0.140970 0.089323 0.338371 0.048582 -0.252599 -0.004829 0.001208 0.006914 0.353010 -0.087294 0.041653 0.506224 -0.149924 -0.370718 0.086453 -0.007238 0.020474 0.046460 0.002480 0.038886 0.039925 -0.046456 0.042229 0.618680 0.015495 0.007023 -0.427331 0.141003 0.398165 -0.063750 0.029413</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">7.1788 0.8073 6.0668 0.8576 5.7102 8.2849 5.7080 5.9690 8.4670 7.1896 0.8511 6.1768 0.8048 0.8742 0.8901 8.2776 0.7645 0.8631 16.1067 0.8943 5.8177 8.3715 6.1248 0.9365 0.8539 6.2393 0.8580 0.8686 5.9354 0.9133 7.0478 0.7683 0.7566 5.6952 8.2987 8.2523 0.7457 0.7740</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">-0.1788 0.1927 -0.0668 0.1424 0.2898 -0.2849 0.2920 0.0310 -0.4670 -0.1896 0.1489 -0.1768 0.1952 0.1258 0.1099 -0.2776 0.2355 0.1369 -0.1067 0.1057 0.1823 -0.3715 -0.1248 0.0635 0.1461 -0.2393 0.1420 0.1314 0.0646 0.0867 -0.0478 0.2317 0.2434 0.3048 -0.2987 -0.2523 0.2543 0.2260</array>
                     <array dataType="xsd:double" dictRef="o:va" size="38">3.2663 1.0091 3.8162 1.0198 4.2441 2.2155 4.1096 3.8777 2.0126 3.1359 1.0027 4.0158 1.0112 0.9909 1.0085 2.1823 1.0206 0.9988 2.1781 1.0313 4.2992 2.1127 3.7750 1.0342 1.0018 3.9358 1.0106 1.0192 3.8464 1.0702 3.5975 1.0323 1.0127 4.3476 2.1950 2.2592 1.0060 1.0104</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="38">3.2663 1.0091 3.8162 1.0198 4.2441 2.2155 4.1096 3.8777 2.0126 3.1359 1.0027 4.0158 1.0112 0.9909 1.0085 2.1823 1.0206 0.9988 2.1781 1.0313 4.2992 2.1127 3.7750 1.0342 1.0018 3.9358 1.0106 1.0192 3.8464 1.0702 3.5975 1.0323 1.0127 4.3476 2.1950 2.2592 1.0060 1.0104</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="37">0.9635 0.9184 1.3339 0.9978 0.9021 0.9713 2.1255 1.1778 0.9313 1.7534 0.9468 0.9696 0.9316 0.9418 1.2641 0.9773 0.9784 1.0595 0.9549 1.0096 1.9617 0.9360 0.9898 0.9587 0.9186 0.9848 0.9951 0.9482 0.9734 0.9204 0.9586 0.8917 0.9019 0.9025 2.0244 1.2889 0.9443</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="37">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 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">-0.082951060</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.333236654511</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-0.62158 0.73318 0.11160 -1.50834 0.80020 -0.70814 -2.21920 2.64974 0.43055</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">0.83624</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">2.12554</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">-1406.33323665</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.31126255</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.01849446</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">-1406.00064710</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.02132700</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.31126255</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.33258955</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1406.00064710</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1405.99970289</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
