<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="5">1 2 3 4 5</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="5">11s6p2d1f 5s2p1d 11s6p2d1f 11s6p2d1f 14s9p3d1f</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="5">5s3p2d1f 3s2p1d 5s3p2d1f 5s3p2d1f 5s5p3d1f</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="38">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="38">N H C H C O C C O N H C H H H O H H S H C O C H H C H H C H N H H C O O H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="38">1 2 3 2 3 4 3 3 4 1 2 3 2 2 2 4 2 2 5 2 3 4 3 2 2 3 2 2 3 2 1 2 2 3 4 4 2 2</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-3.181604"
                        y3="1.542082"
                        z3="-0.795528"/>
                  <atom elementType="H"
                        id="a2"
                        x3="-3.332037"
                        y3="1.968688"
                        z3="0.118047"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-4.179045"
                        y3="1.766573"
                        z3="-1.82951"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-3.992519"
                        y3="1.042099"
                        z3="-2.639261"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.155204"
                        y3="3.167821"
                        z3="-2.445293"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-5.00768"
                        y3="3.581535"
                        z3="-3.1900"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.977356"
                        y3="0.993179"
                        z3="-1.06944"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.938999"
                        y3="1.119663"
                        z3="0.066153"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-1.731746"
                        y3="0.4791"
                        z3="-2.17247"/>
                  <atom elementType="N"
                        id="a10"
                        x3="0.0000"
                        y3="0.0000"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.479009"
                        y3="1.042696"
                        z3="1.031811"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.316253"
                        y3="2.536803"
                        z3="0.036136"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.437005"
                        y3="-0.919994"
                        z3="-0.068933"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.1174"
                        y3="3.258548"
                        z3="0.260337"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.460276"
                        y3="2.623292"
                        z3="0.807482"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-3.05964"
                        y3="3.888389"
                        z3="-2.065675"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.141276"
                        y3="4.762862"
                        z3="-2.506544"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-5.192133"
                        y3="1.585299"
                        z3="-1.437319"/>
                  <atom elementType="S"
                        id="a19"
                        x3="0.475423"
                        y3="3.047327"
                        z3="-1.534387"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.672787"
                        y3="3.379379"
                        z3="-2.177535"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.3568"
                        y3="0.0000"
                        z3="0.0000"/>
                  <atom elementType="O"
                        id="a22"
                        x3="2.053452"
                        y3="1.035426"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.016645"
                        y3="-1.374289"
                        z3="-0.064643"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.524609"
                        y3="-1.539169"
                        z3="0.901493"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.266925"
                        y3="-2.168107"
                        z3="-0.197121"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.068098"
                        y3="-1.459164"
                        z3="-1.200211"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.260029"
                        y3="-2.522224"
                        z3="-1.411037"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.029331"
                        y3="-1.023155"
                        z3="-0.876412"/>
                  <atom elementType="C"
                        id="a29"
                        x3="2.645701"
                        y3="-0.779549"
                        z3="-2.521445"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.209968"
                        y3="-1.200922"
                        z3="-3.369695"/>
                  <atom elementType="N"
                        id="a31"
                        x3="2.946239"
                        y3="0.710563"
                        z3="-2.476288"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.806929"
                        y3="1.044557"
                        z3="-1.471062"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.892153"
                        y3="0.944044"
                        z3="-2.80597"/>
                  <atom elementType="C"
                        id="a34"
                        x3="1.133547"
                        y3="-0.96968"
                        z3="-2.782421"/>
                  <atom elementType="O"
                        id="a35"
                        x3="0.576594"
                        y3="-2.01407"
                        z3="-2.520192"/>
                  <atom elementType="O"
                        id="a36"
                        x3="0.570345"
                        y3="0.147428"
                        z3="-3.234824"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.411472"
                        y3="0.201583"
                        z3="-2.936865"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.222353"
                        y3="1.206044"
                        z3="-3.035296"/>
               </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 a14" order="S"/>
                  <bond atomRefs2="a12 a15" 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 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a38" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
               </bondArray>
               <formula concise="C10H18N3O6S">
                  <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">290.1885</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-V</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-V</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.167000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.833000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.300000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1180</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GSH-H_tt_190_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">1945.9688813325 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">3.915e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.249 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">0.146 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.401 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-V</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-V</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.167000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.833000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.300000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1180</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GSH-H_tt_190_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">1953.2578011727 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">3.785e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.244 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">0.149 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.399 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-3.181604"
                                 y3="1.542082"
                                 z3="-0.795528">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-3.332037"
                                 y3="1.968688"
                                 z3="0.118047">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-4.179045"
                                 y3="1.766573"
                                 z3="-1.82951">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a4"
                                 x3="-3.992519"
                                 y3="1.042099"
                                 z3="-2.639261">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.155204"
                                 y3="3.167821"
                                 z3="-2.445293">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.00768"
                                 y3="3.581535"
                                 z3="-3.1900">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.977356"
                                 y3="0.993179"
                                 z3="-1.06944">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.938999"
                                 y3="1.119663"
                                 z3="0.066153">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.731746"
                                 y3="0.4791"
                                 z3="-2.17247">
                              <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="-1.479009"
                                 y3="1.042696"
                                 z3="1.031811">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.316253"
                                 y3="2.536803"
                                 z3="0.036136">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.437005"
                                 y3="-0.919994"
                                 z3="-0.068933">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.1174"
                                 y3="3.258548"
                                 z3="0.260337">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.460276"
                                 y3="2.623292"
                                 z3="0.807482">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-3.05964"
                                 y3="3.888389"
                                 z3="-2.065675">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.141276"
                                 y3="4.762862"
                                 z3="-2.506544">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-5.192133"
                                 y3="1.585299"
                                 z3="-1.437319">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="S"
                                 id="a19"
                                 x3="0.475423"
                                 y3="3.047327"
                                 z3="-1.534387">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.672787"
                                 y3="3.379379"
                                 z3="-2.177535">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.3568"
                                 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="2.053452"
                                 y3="1.035426"
                                 z3="0.0000">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.016645"
                                 y3="-1.374289"
                                 z3="-0.064643">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.524609"
                                 y3="-1.539169"
                                 z3="0.901493">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.266925"
                                 y3="-2.168107"
                                 z3="-0.197121">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.068098"
                                 y3="-1.459164"
                                 z3="-1.200211">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.260029"
                                 y3="-2.522224"
                                 z3="-1.411037">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.029331"
                                 y3="-1.023155"
                                 z3="-0.876412">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="2.645701"
                                 y3="-0.779549"
                                 z3="-2.521445">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.209968"
                                 y3="-1.200922"
                                 z3="-3.369695">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a31"
                                 x3="2.946239"
                                 y3="0.710563"
                                 z3="-2.476288">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.806929"
                                 y3="1.044557"
                                 z3="-1.471062">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.892153"
                                 y3="0.944044"
                                 z3="-2.80597">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="1.133547"
                                 y3="-0.96968"
                                 z3="-2.782421">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a35"
                                 x3="0.576594"
                                 y3="-2.01407"
                                 z3="-2.520192">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a36"
                                 x3="0.570345"
                                 y3="0.147428"
                                 z3="-3.234824">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.411472"
                                 y3="0.201583"
                                 z3="-2.936865">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.222353"
                                 y3="1.206044"
                                 z3="-3.035296">
                              <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 a14" order="S"/>
                           <bond atomRefs2="a12 a15" 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 a24" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a29 a34" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 a38" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                        </bondArray>
                        <formula concise="C10H18N3O6S">
                           <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">290.1885</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="7">wB97X-D3BJ Opt Freq def2-TZVPP def2/J RIJCOSX VeryTightSCF</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">PAL8 defgrid3 TightOpt</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">4096</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">geom</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">MaxIter 300</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"># MaxStep 0.1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">Calc_Hess true</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">chelpg</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">grid 0.1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">rmax 3.0</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-3.168875"
                              y3="1.555481"
                              z3="-0.781113"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-3.308235"
                              y3="1.984056"
                              z3="0.117942"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-4.172288"
                              y3="1.766667"
                              z3="-1.80279"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-4.006781"
                              y3="1.044545"
                              z3="-2.601658"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-4.158193"
                              y3="3.151733"
                              z3="-2.432745"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-5.01159"
                              y3="3.543691"
                              z3="-3.170427"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.973697"
                              y3="1.008002"
                              z3="-1.059268"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.938753"
                              y3="1.129087"
                              z3="0.070071"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-1.726397"
                              y3="0.490535"
                              z3="-2.140665"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-0.005064"
                              y3="0.011958"
                              z3="-0.002727"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.471419"
                              y3="1.04925"
                              z3="1.024629"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.323524"
                              y3="2.537142"
                              z3="0.037113"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.439502"
                              y3="-0.893668"
                              z3="-0.081868"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.117045"
                              y3="3.249014"
                              z3="0.261029"/>
                        <atom elementType="H"
                              id="a15"
                              x3="0.435617"
                              y3="2.627118"
                              z3="0.807619"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-3.07949"
                              y3="3.888316"
                              z3="-2.078217"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-3.171121"
                              y3="4.74361"
                              z3="-2.520128"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-5.170305"
                              y3="1.595871"
                              z3="-1.401199"/>
                        <atom elementType="S"
                              id="a19"
                              x3="0.459391"
                              y3="3.042064"
                              z3="-1.509426"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.663973"
                              y3="3.35081"
                              z3="-2.165951"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.33959"
                              y3="0.00517"
                              z3="0.003655"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.042338"
                              y3="1.01894"
                              z3="0.020876"/>
                        <atom elementType="C"
                              id="a23"
                              x3="1.991398"
                              y3="-1.364893"
                              z3="-0.070269"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.487572"
                              y3="-1.531093"
                              z3="0.888027"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.249445"
                              y3="-2.148607"
                              z3="-0.20532"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.04425"
                              y3="-1.448643"
                              z3="-1.193197"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.234161"
                              y3="-2.501108"
                              z3="-1.397899"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.99146"
                              y3="-1.017459"
                              z3="-0.86227"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.648052"
                              y3="-0.77689"
                              z3="-2.517353"/>
                        <atom elementType="H"
                              id="a30"
                              x3="3.216398"
                              y3="-1.203374"
                              z3="-3.34471"/>
                        <atom elementType="N"
                              id="a31"
                              x3="2.960695"
                              y3="0.700224"
                              z3="-2.474781"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.820146"
                              y3="1.0355"
                              z3="-1.495419"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.906575"
                              y3="0.905271"
                              z3="-2.784869"/>
                        <atom elementType="C"
                              id="a34"
                              x3="1.153768"
                              y3="-0.967339"
                              z3="-2.812692"/>
                        <atom elementType="O"
                              id="a35"
                              x3="0.598835"
                              y3="-1.999375"
                              z3="-2.567263"/>
                        <atom elementType="O"
                              id="a36"
                              x3="0.595998"
                              y3="0.134739"
                              z3="-3.29543"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-0.354841"
                              y3="0.182272"
                              z3="-3.029169"/>
                        <atom elementType="H"
                              id="a38"
                              x3="2.277656"
                              y3="1.206041"
                              z3="-3.046054"/>
                     </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 a14" order="S"/>
                        <bond atomRefs2="a12 a15" 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 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-3.162578"
                              y3="1.56456"
                              z3="-0.780356"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-3.296149"
                              y3="1.996517"
                              z3="0.118017"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-4.176594"
                              y3="1.76648"
                              z3="-1.79276"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-4.029581"
                              y3="1.032805"
                              z3="-2.584245"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-4.166271"
                              y3="3.142909"
                              z3="-2.440722"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-5.019973"
                              y3="3.518661"
                              z3="-3.186746"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.97032"
                              y3="1.015642"
                              z3="-1.062043"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.93385"
                              y3="1.131403"
                              z3="0.066265"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-1.727634"
                              y3="0.493649"
                              z3="-2.14399"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-0.002688"
                              y3="0.013617"
                              z3="-0.015476"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.465106"
                              y3="1.045488"
                              z3="1.020882"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.318736"
                              y3="2.539438"
                              z3="0.042029"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.438891"
                              y3="-0.889653"
                              z3="-0.111139"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.112859"
                              y3="3.24969"
                              z3="0.268578"/>
                        <atom elementType="H"
                              id="a15"
                              x3="0.434977"
                              y3="2.625891"
                              z3="0.818181"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-3.095883"
                              y3="3.892359"
                              z3="-2.089406"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-3.194199"
                              y3="4.743223"
                              z3="-2.538832"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-5.169425"
                              y3="1.608185"
                              z3="-1.373743"/>
                        <atom elementType="S"
                              id="a19"
                              x3="0.470318"
                              y3="3.055862"
                              z3="-1.496491"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.649247"
                              y3="3.368664"
                              z3="-2.157993"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.341489"
                              y3="0.002418"
                              z3="0.004943"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.048176"
                              y3="1.013612"
                              z3="0.035706"/>
                        <atom elementType="C"
                              id="a23"
                              x3="1.988589"
                              y3="-1.369492"
                              z3="-0.072486"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.481781"
                              y3="-1.540043"
                              z3="0.886339"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.245118"
                              y3="-2.150747"
                              z3="-0.211548"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.043406"
                              y3="-1.450386"
                              z3="-1.192487"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.237073"
                              y3="-2.50183"
                              z3="-1.397628"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.988097"
                              y3="-1.016547"
                              z3="-0.858382"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.647444"
                              y3="-0.777103"
                              z3="-2.515198"/>
                        <atom elementType="H"
                              id="a30"
                              x3="3.215394"
                              y3="-1.203958"
                              z3="-3.342503"/>
                        <atom elementType="N"
                              id="a31"
                              x3="2.964066"
                              y3="0.698506"
                              z3="-2.47083"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.815212"
                              y3="1.037085"
                              z3="-1.492822"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.916623"
                              y3="0.894616"
                              z3="-2.766353"/>
                        <atom elementType="C"
                              id="a34"
                              x3="1.154385"
                              y3="-0.966216"
                              z3="-2.814814"/>
                        <atom elementType="O"
                              id="a35"
                              x3="0.59957"
                              y3="-2.00076"
                              z3="-2.575154"/>
                        <atom elementType="O"
                              id="a36"
                              x3="0.597387"
                              y3="0.13409"
                              z3="-3.29863"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-0.362872"
                              y3="0.177543"
                              z3="-3.036491"/>
                        <atom elementType="H"
                              id="a38"
                              x3="2.296002"
                              y3="1.208477"
                              z3="-3.055592"/>
                     </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 a14" order="S"/>
                        <bond atomRefs2="a12 a15" 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 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-3.157655"
                              y3="1.579299"
                              z3="-0.771505"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-3.283894"
                              y3="2.017147"
                              z3="0.125332"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-4.183632"
                              y3="1.767347"
                              z3="-1.773829"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-4.060342"
                              y3="1.01252"
                              z3="-2.549503"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-4.172959"
                              y3="3.126924"
                              z3="-2.456265"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-5.02469"
                              y3="3.478741"
                              z3="-3.216752"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.968869"
                              y3="1.025004"
                              z3="-1.058173"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.928725"
                              y3="1.135268"
                              z3="0.067608"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-1.731892"
                              y3="0.497171"
                              z3="-2.138505"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-0.001229"
                              y3="0.015584"
                              z3="-0.026324"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.456709"
                              y3="1.043132"
                              z3="1.023727"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.311418"
                              y3="2.542101"
                              z3="0.05154"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.440883"
                              y3="-0.883885"
                              z3="-0.143055"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.105025"
                              y3="3.252527"
                              z3="0.280538"/>
                        <atom elementType="H"
                              id="a15"
                              x3="0.439557"
                              y3="2.624196"
                              z3="0.831209"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-3.110323"
                              y3="3.891868"
                              z3="-2.11505"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-3.21473"
                              y3="4.73327"
                              z3="-2.581463"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-5.170774"
                              y3="1.631318"
                              z3="-1.333246"/>
                        <atom elementType="S"
                              id="a19"
                              x3="0.482933"
                              y3="3.066432"
                              z3="-1.481743"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.634217"
                              y3="3.379682"
                              z3="-2.1483"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.342199"
                              y3="-0.002308"
                              z3="0.007397"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.054482"
                              y3="1.005162"
                              z3="0.054648"/>
                        <atom elementType="C"
                              id="a23"
                              x3="1.982619"
                              y3="-1.377011"
                              z3="-0.077963"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.471966"
                              y3="-1.556488"
                              z3="0.881381"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.236056"
                              y3="-2.154182"
                              z3="-0.224535"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.04043"
                              y3="-1.453352"
                              z3="-1.194705"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.236973"
                              y3="-2.503746"
                              z3="-1.403281"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.983272"
                              y3="-1.018732"
                              z3="-0.855739"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.64688"
                              y3="-0.774041"
                              z3="-2.51494"/>
                        <atom elementType="H"
                              id="a30"
                              x3="3.21611"
                              y3="-1.198327"
                              z3="-3.34308"/>
                        <atom elementType="N"
                              id="a31"
                              x3="2.967858"
                              y3="0.700243"
                              z3="-2.46265"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.80287"
                              y3="1.039938"
                              z3="-1.486272"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.92955"
                              y3="0.887708"
                              z3="-2.734775"/>
                        <atom elementType="C"
                              id="a34"
                              x3="1.155542"
                              y3="-0.961378"
                              z3="-2.821644"/>
                        <atom elementType="O"
                              id="a35"
                              x3="0.598782"
                              y3="-1.996813"
                              z3="-2.58954"/>
                        <atom elementType="O"
                              id="a36"
                              x3="0.60137"
                              y3="0.139897"
                              z3="-3.308507"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-0.359754"
                              y3="0.175494"
                              z3="-3.061649"/>
                        <atom elementType="H"
                              id="a38"
                              x3="2.320525"
                              y3="1.216948"
                              z3="-3.064307"/>
                     </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 a14" order="S"/>
                        <bond atomRefs2="a12 a15" 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 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-3.155075"
                              y3="1.590711"
                              z3="-0.760365"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-3.277607"
                              y3="2.031268"
                              z3="0.135574"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-4.188622"
                              y3="1.767039"
                              z3="-1.757005"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-4.08453"
                              y3="0.990999"
                              z3="-2.514333"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-4.170942"
                              y3="3.107929"
                              z3="-2.475213"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-5.017689"
                              y3="3.439178"
                              z3="-3.250396"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.968569"
                              y3="1.033138"
                              z3="-1.050442"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.925332"
                              y3="1.138194"
                              z3="0.073083"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-1.736222"
                              y3="0.504251"
                              z3="-2.131018"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-0.001667"
                              y3="0.015931"
                              z3="-0.0283"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.451554"
                              y3="1.043271"
                              z3="1.029991"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.304153"
                              y3="2.543198"
                              z3="0.062131"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.444497"
                              y3="-0.880166"
                              z3="-0.158134"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.095536"
                              y3="3.255181"
                              z3="0.294233"/>
                        <atom elementType="H"
                              id="a15"
                              x3="0.448223"
                              y3="2.620168"
                              z3="0.841019"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-3.111219"
                              y3="3.881925"
                              z3="-2.146331"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-3.214529"
                              y3="4.711445"
                              z3="-2.633645"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-5.171898"
                              y3="1.655073"
                              z3="-1.301012"/>
                        <atom elementType="S"
                              id="a19"
                              x3="0.491211"
                              y3="3.070059"
                              z3="-1.469741"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.625686"
                              y3="3.379528"
                              z3="-2.138432"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.341499"
                              y3="-0.007194"
                              z3="0.009708"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.0572"
                              y3="0.997125"
                              z3="0.067395"/>
                        <atom elementType="C"
                              id="a23"
                              x3="1.976938"
                              y3="-1.383724"
                              z3="-0.084996"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.464133"
                              y3="-1.57247"
                              z3="0.873704"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.227604"
                              y3="-2.156889"
                              z3="-0.238768"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.036012"
                              y3="-1.455548"
                              z3="-1.200861"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.231452"
                              y3="-2.505013"
                              z3="-1.415398"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.979044"
                              y3="-1.024092"
                              z3="-0.858161"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.645034"
                              y3="-0.767842"
                              z3="-2.517658"/>
                        <atom elementType="H"
                              id="a30"
                              x3="3.214437"
                              y3="-1.187896"
                              z3="-3.347937"/>
                        <atom elementType="N"
                              id="a31"
                              x3="2.96986"
                              y3="0.705297"
                              z3="-2.455734"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.791085"
                              y3="1.042944"
                              z3="-1.481684"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.937417"
                              y3="0.889088"
                              z3="-2.709205"/>
                        <atom elementType="C"
                              id="a34"
                              x3="1.153573"
                              y3="-0.950209"
                              z3="-2.827006"/>
                        <atom elementType="O"
                              id="a35"
                              x3="0.594222"
                              y3="-1.985456"
                              z3="-2.601269"/>
                        <atom elementType="O"
                              id="a36"
                              x3="0.602543"
                              y3="0.155083"
                              z3="-3.308692"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-0.360271"
                              y3="0.186251"
                              z3="-3.071596"/>
                        <atom elementType="H"
                              id="a38"
                              x3="2.336362"
                              y3="1.226883"
                              z3="-3.067427"/>
                     </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 a14" order="S"/>
                        <bond atomRefs2="a12 a15" 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 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-3.153858"
                              y3="1.603394"
                              z3="-0.742145"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-3.27471"
                              y3="2.044706"
                              z3="0.153517"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-4.194208"
                              y3="1.765313"
                              z3="-1.734204"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-4.116457"
                              y3="0.959695"
                              z3="-2.463218"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-4.159799"
                              y3="3.076835"
                              z3="-2.504029"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-4.996545"
                              y3="3.381243"
                              z3="-3.300835"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.968981"
                              y3="1.044213"
                              z3="-1.036019"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.921983"
                              y3="1.142528"
                              z3="0.084692"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-1.741068"
                              y3="0.517219"
                              z3="-2.11824"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-0.003721"
                              y3="0.01644"
                              z3="-0.025358"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.445646"
                              y3="1.045694"
                              z3="1.042813"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.294775"
                              y3="2.544783"
                              z3="0.077904"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.451093"
                              y3="-0.87565"
                              z3="-0.16655"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.082089"
                              y3="3.259433"
                              z3="0.315696"/>
                        <atom elementType="H"
                              id="a15"
                              x3="0.461269"
                              y3="2.614793"
                              z3="0.853881"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-3.100413"
                              y3="3.858341"
                              z3="-2.19344"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-3.195199"
                              y3="4.668531"
                              z3="-2.713788"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-5.173373"
                              y3="1.691338"
                              z3="-1.261846"/>
                        <atom elementType="S"
                              id="a19"
                              x3="0.498942"
                              y3="3.073627"
                              z3="-1.454062"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.619105"
                              y3="3.374486"
                              z3="-2.124649"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.339127"
                              y3="-0.013491"
                              z3="0.011918"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.059352"
                              y3="0.986999"
                              z3="0.079533"/>
                        <atom elementType="C"
                              id="a23"
                              x3="1.968027"
                              y3="-1.392063"
                              z3="-0.09683"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.453311"
                              y3="-1.593792"
                              z3="0.8602"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.214787"
                              y3="-2.159559"
                              z3="-0.259778"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.027756"
                              y3="-1.458001"
                              z3="-1.212572"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.21849"
                              y3="-2.50627"
                              z3="-1.437092"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.972488"
                              y3="-1.034101"
                              z3="-0.865109"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.640981"
                              y3="-0.756472"
                              z3="-2.523397"/>
                        <atom elementType="H"
                              id="a30"
                              x3="3.209963"
                              y3="-1.170152"
                              z3="-3.357196"/>
                        <atom elementType="N"
                              id="a31"
                              x3="2.971138"
                              y3="0.714632"
                              z3="-2.446467"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.778198"
                              y3="1.046623"
                              z3="-1.47302"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.944094"
                              y3="0.895338"
                              z3="-2.680846"/>
                        <atom elementType="C"
                              id="a34"
                              x3="1.149087"
                              y3="-0.930656"
                              z3="-2.835298"/>
                        <atom elementType="O"
                              id="a35"
                              x3="0.585676"
                              y3="-1.965616"
                              z3="-2.61935"/>
                        <atom elementType="O"
                              id="a36"
                              x3="0.602293"
                              y3="0.181449"
                              z3="-3.306386"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-0.361204"
                              y3="0.209166"
                              z3="-3.076925"/>
                        <atom elementType="H"
                              id="a38"
                              x3="2.351501"
                              y3="1.243664"
                              z3="-3.065423"/>
                     </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 a14" order="S"/>
                        <bond atomRefs2="a12 a15" 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 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-3.154498"
                              y3="1.612565"
                              z3="-0.72351"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-3.276382"
                              y3="2.051364"
                              z3="0.173122"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-4.198733"
                              y3="1.763179"
                              z3="-1.713401"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-4.14869"
                              y3="0.92959"
                              z3="-2.412741"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-4.141522"
                              y3="3.042869"
                              z3="-2.533814"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-4.964559"
                              y3="3.321619"
                              z3="-3.353986"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.96979"
                              y3="1.055181"
                              z3="-1.020979"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.919825"
                              y3="1.146734"
                              z3="0.097545"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-1.744657"
                              y3="0.533453"
                              z3="-2.106325"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-0.006339"
                              y3="0.017375"
                              z3="-0.020171"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.441237"
                              y3="1.048238"
                              z3="1.056699"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.28736"
                              y3="2.54661"
                              z3="0.094478"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.457786"
                              y3="-0.871639"
                              z3="-0.167425"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.070978"
                              y3="3.263187"
                              z3="0.338699"/>
                        <atom elementType="H"
                              id="a15"
                              x3="0.472279"
                              y3="2.610112"
                              z3="0.867505"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-3.081266"
                              y3="3.82869"
                              z3="-2.238463"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-3.162491"
                              y3="4.617774"
                              z3="-2.792384"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-5.174286"
                              y3="1.731169"
                              z3="-1.229036"/>
                        <atom elementType="S"
                              id="a19"
                              x3="0.503653"
                              y3="3.078912"
                              z3="-1.437592"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.616011"
                              y3="3.369846"
                              z3="-2.109749"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.336423"
                              y3="-0.018425"
                              z3="0.013079"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.060813"
                              y3="0.978495"
                              z3="0.087466"/>
                        <atom elementType="C"
                              id="a23"
                              x3="1.959148"
                              y3="-1.398744"
                              z3="-0.109144"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.443356"
                              y3="-1.612464"
                              z3="0.845824"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.20218"
                              y3="-2.160898"
                              z3="-0.279805"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.018675"
                              y3="-1.459538"
                              z3="-1.225508"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.203518"
                              y3="-2.506688"
                              z3="-1.459997"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.965747"
                              y3="-1.044131"
                              z3="-0.874219"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.635564"
                              y3="-0.74439"
                              z3="-2.530065"/>
                        <atom elementType="H"
                              id="a30"
                              x3="3.203485"
                              y3="-1.152274"
                              z3="-3.367422"/>
                        <atom elementType="N"
                              id="a31"
                              x3="2.97108"
                              y3="0.724613"
                              z3="-2.439124"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.772747"
                              y3="1.049336"
                              z3="-1.464514"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.946594"
                              y3="0.903252"
                              z3="-2.664254"/>
                        <atom elementType="C"
                              id="a34"
                              x3="1.143027"
                              y3="-0.910399"
                              z3="-2.84336"/>
                        <atom elementType="O"
                              id="a35"
                              x3="0.576319"
                              y3="-1.94566"
                              z3="-2.638148"/>
                        <atom elementType="O"
                              id="a36"
                              x3="0.599548"
                              y3="0.208689"
                              z3="-3.301618"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-0.363956"
                              y3="0.235696"
                              z3="-3.073375"/>
                        <atom elementType="H"
                              id="a38"
                              x3="2.35846"
                              y3="1.26136"
                              z3="-3.058208"/>
                     </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 a14" order="S"/>
                        <bond atomRefs2="a12 a15" 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 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-3.156337"
                              y3="1.618478"
                              z3="-0.706247"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-3.280908"
                              y3="2.051893"
                              z3="0.192511"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-4.202112"
                              y3="1.762032"
                              z3="-1.695756"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-4.18202"
                              y3="0.903362"
                              z3="-2.36558"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-4.116799"
                              y3="3.008821"
                              z3="-2.563225"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-4.920991"
                              y3="3.262189"
                              z3="-3.409913"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.971015"
                              y3="1.064919"
                              z3="-1.007357"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.918787"
                              y3="1.149815"
                              z3="0.109546"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-1.747824"
                              y3="0.550849"
                              z3="-2.0969"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-0.008678"
                              y3="0.018336"
                              z3="-0.01498"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.438425"
                              y3="1.048971"
                              z3="1.069379"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.282727"
                              y3="2.548061"
                              z3="0.110836"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.463121"
                              y3="-0.868754"
                              z3="-0.164428"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.063837"
                              y3="3.265253"
                              z3="0.361284"/>
                        <atom elementType="H"
                              id="a15"
                              x3="0.47949"
                              y3="2.605907"
                              z3="0.881783"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-3.057546"
                              y3="3.798566"
                              z3="-2.275605"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-3.121756"
                              y3="4.56606"
                              z3="-2.861166"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-5.173957"
                              y3="1.775065"
                              z3="-1.203137"/>
                        <atom elementType="S"
                              id="a19"
                              x3="0.505755"
                              y3="3.086061"
                              z3="-1.420429"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.615407"
                              y3="3.367802"
                              z3="-2.093905"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.334101"
                              y3="-0.021778"
                              z3="0.013382"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.061821"
                              y3="0.972312"
                              z3="0.092427"/>
                        <atom elementType="C"
                              id="a23"
                              x3="1.951881"
                              y3="-1.403287"
                              z3="-0.120528"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.436011"
                              y3="-1.626774"
                              z3="0.832232"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.191879"
                              y3="-2.161144"
                              z3="-0.296803"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.010285"
                              y3="-1.459607"
                              z3="-1.238277"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.189838"
                              y3="-2.505697"
                              z3="-1.481381"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.959633"
                              y3="-1.051519"
                              z3="-0.884657"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.629025"
                              y3="-0.732891"
                              z3="-2.536954"/>
                        <atom elementType="H"
                              id="a30"
                              x3="3.19541"
                              y3="-1.135859"
                              z3="-3.377678"/>
                        <atom elementType="N"
                              id="a31"
                              x3="2.96859"
                              y3="0.734361"
                              z3="-2.434475"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.773934"
                              y3="1.051007"
                              z3="-1.456354"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.943707"
                              y3="0.912754"
                              z3="-2.661369"/>
                        <atom elementType="C"
                              id="a34"
                              x3="1.1358"
                              y3="-0.89267"
                              z3="-2.850246"/>
                        <atom elementType="O"
                              id="a35"
                              x3="0.567492"
                              y3="-1.92906"
                              z3="-2.655363"/>
                        <atom elementType="O"
                              id="a36"
                              x3="0.593741"
                              y3="0.232354"
                              z3="-3.295291"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-0.368953"
                              y3="0.2604"
                              z3="-3.062761"/>
                        <atom elementType="H"
                              id="a38"
                              x3="2.35506"
                              y3="1.278072"
                              z3="-3.046537"/>
                     </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 a14" order="S"/>
                        <bond atomRefs2="a12 a15" 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 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-3.158053"
                              y3="1.618443"
                              z3="-0.699458"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-3.284808"
                              y3="2.04681"
                              z3="0.201355"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-4.202948"
                              y3="1.762982"
                              z3="-1.689927"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-4.201281"
                              y3="0.893418"
                              z3="-2.345823"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-4.09774"
                              y3="2.993582"
                              z3="-2.578196"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-4.885195"
                              y3="3.233695"
                              z3="-3.444219"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.972239"
                              y3="1.067585"
                              z3="-1.002536"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.919319"
                              y3="1.149324"
                              z3="0.113916"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-1.749888"
                              y3="0.558842"
                              z3="-2.094964"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-0.009273"
                              y3="0.018106"
                              z3="-0.013349"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.438511"
                              y3="1.046441"
                              z3="1.073758"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.283315"
                              y3="2.54761"
                              z3="0.118199"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.463829"
                              y3="-0.869222"
                              z3="-0.161001"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.064501"
                              y3="3.263821"
                              z3="0.37121"/>
                        <atom elementType="H"
                              id="a15"
                              x3="0.479092"
                              y3="2.603612"
                              z3="0.889097"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-3.043519"
                              y3="3.787428"
                              z3="-2.283484"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-3.09566"
                              y3="4.544763"
                              z3="-2.883319"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-5.17285"
                              y3="1.802248"
                              z3="-1.194797"/>
                        <atom elementType="S"
                              id="a19"
                              x3="0.504313"
                              y3="3.090473"
                              z3="-1.411742"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.617456"
                              y3="3.369244"
                              z3="-2.085412"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.333687"
                              y3="-0.022203"
                              z3="0.01309"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.061729"
                              y3="0.971507"
                              z3="0.093128"/>
                        <atom elementType="C"
                              id="a23"
                              x3="1.950957"
                              y3="-1.403577"
                              z3="-0.124555"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.436391"
                              y3="-1.629163"
                              z3="0.827031"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.190558"
                              y3="-2.16092"
                              z3="-0.301307"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.007739"
                              y3="-1.457833"
                              z3="-1.243949"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.1862"
                              y3="-2.503466"
                              z3="-1.489705"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.957866"
                              y3="-1.051167"
                              z3="-0.890851"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.624749"
                              y3="-0.727987"
                              z3="-2.540319"/>
                        <atom elementType="H"
                              id="a30"
                              x3="3.19002"
                              y3="-1.129097"
                              z3="-3.382629"/>
                        <atom elementType="N"
                              id="a31"
                              x3="2.963929"
                              y3="0.739205"
                              z3="-2.434945"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.780472"
                              y3="1.051002"
                              z3="-1.453094"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.935532"
                              y3="0.920422"
                              z3="-2.674155"/>
                        <atom elementType="C"
                              id="a34"
                              x3="1.131124"
                              y3="-0.887639"
                              z3="-2.851951"/>
                        <atom elementType="O"
                              id="a35"
                              x3="0.56427"
                              y3="-1.925606"
                              z3="-2.66085"/>
                        <atom elementType="O"
                              id="a36"
                              x3="0.587232"
                              y3="0.238812"
                              z3="-3.290834"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-0.374333"
                              y3="0.268336"
                              z3="-3.051226"/>
                        <atom elementType="H"
                              id="a38"
                              x3="2.341108"
                              y3="1.284825"
                              z3="-3.036108"/>
                     </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 a14" order="S"/>
                        <bond atomRefs2="a12 a15" 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 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-3.159002"
                              y3="1.616545"
                              z3="-0.69794"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-3.286137"
                              y3="2.041932"
                              z3="0.204209"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-4.20288"
                              y3="1.765288"
                              z3="-1.688951"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-4.214556"
                              y3="0.890929"
                              z3="-2.338215"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-4.083119"
                              y3="2.987842"
                              z3="-2.586458"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-4.853392"
                              y3="3.217972"
                              z3="-3.470401"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.973273"
                              y3="1.066816"
                              z3="-1.002608"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.919958"
                              y3="1.146923"
                              z3="0.113545"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-1.751937"
                              y3="0.561055"
                              z3="-2.096812"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-0.008677"
                              y3="0.016978"
                              z3="-0.015358"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.439055"
                              y3="1.04195"
                              z3="1.073217"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.285411"
                              y3="2.545866"
                              z3="0.120374"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.46205"
                              y3="-0.871128"
                              z3="-0.162064"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.067851"
                              y3="3.260753"
                              z3="0.373235"/>
                        <atom elementType="H"
                              id="a15"
                              x3="0.47547"
                              y3="2.601853"
                              z3="0.89277"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-3.039375"
                              y3="3.78935"
                              z3="-2.275267"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-3.083622"
                              y3="4.543011"
                              z3="-2.880379"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-5.171227"
                              y3="1.821719"
                              z3="-1.192273"/>
                        <atom elementType="S"
                              id="a19"
                              x3="0.503654"
                              y3="3.092301"
                              z3="-1.407543"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.617549"
                              y3="3.372853"
                              z3="-2.08136"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.334451"
                              y3="-0.021961"
                              z3="0.013299"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.061424"
                              y3="0.972361"
                              z3="0.094721"/>
                        <atom elementType="C"
                              id="a23"
                              x3="1.953361"
                              y3="-1.402556"
                              z3="-0.124429"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.440746"
                              y3="-1.626573"
                              z3="0.826508"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.193973"
                              y3="-2.16131"
                              z3="-0.299398"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.008372"
                              y3="-1.455317"
                              z3="-1.245506"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.188676"
                              y3="-2.500668"
                              z3="-1.491018"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.958169"
                              y3="-1.046421"
                              z3="-0.894137"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.621654"
                              y3="-0.726423"
                              z3="-2.541244"/>
                        <atom elementType="H"
                              id="a30"
                              x3="3.186382"
                              y3="-1.126648"
                              z3="-3.384305"/>
                        <atom elementType="N"
                              id="a31"
                              x3="2.957616"
                              y3="0.741689"
                              z3="-2.436805"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.787531"
                              y3="1.050614"
                              z3="-1.451686"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.924309"
                              y3="0.927466"
                              z3="-2.691732"/>
                        <atom elementType="C"
                              id="a34"
                              x3="1.127957"
                              y3="-0.889423"
                              z3="-2.851013"/>
                        <atom elementType="O"
                              id="a35"
                              x3="0.56389"
                              y3="-1.928857"
                              z3="-2.659207"/>
                        <atom elementType="O"
                              id="a36"
                              x3="0.580887"
                              y3="0.235568"
                              z3="-3.289563"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-0.379684"
                              y3="0.265938"
                              z3="-3.043894"/>
                        <atom elementType="H"
                              id="a38"
                              x3="2.322485"
                              y3="1.286367"
                              z3="-3.026229"/>
                     </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 a14" order="S"/>
                        <bond atomRefs2="a12 a15" 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 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-3.159241"
                              y3="1.616168"
                              z3="-0.696198"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-3.285241"
                              y3="2.041738"
                              z3="0.20601"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-4.202821"
                              y3="1.767088"
                              z3="-1.687227"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-4.224806"
                              y3="0.888538"
                              z3="-2.330366"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-4.072756"
                              y3="2.98242"
                              z3="-2.593072"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-4.827841"
                              y3="3.201483"
                              z3="-3.492753"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.973956"
                              y3="1.066427"
                              z3="-1.002362"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.919708"
                              y3="1.145209"
                              z3="0.112915"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-1.754079"
                              y3="0.561798"
                              z3="-2.097433"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-0.007999"
                              y3="0.01595"
                              z3="-0.018275"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.438165"
                              y3="1.038796"
                              z3="1.072795"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.285662"
                              y3="2.54435"
                              z3="0.121226"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.460748"
                              y3="-0.872033"
                              z3="-0.167739"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.06878"
                              y3="3.258975"
                              z3="0.372729"/>
                        <atom elementType="H"
                              id="a15"
                              x3="0.473725"
                              y3="2.600447"
                              z3="0.895075"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-3.040475"
                              y3="3.79319"
                              z3="-2.267562"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-3.080216"
                              y3="4.544175"
                              z3="-2.876317"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-5.169468"
                              y3="1.837004"
                              z3="-1.188774"/>
                        <atom elementType="S"
                              id="a19"
                              x3="0.505931"
                              y3="3.091567"
                              z3="-1.405108"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.61401"
                              y3="3.374939"
                              z3="-2.079791"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.335173"
                              y3="-0.022628"
                              z3="0.01466"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.061571"
                              y3="0.97174"
                              z3="0.099698"/>
                        <atom elementType="C"
                              id="a23"
                              x3="1.955018"
                              y3="-1.402676"
                              z3="-0.124002"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.443961"
                              y3="-1.626102"
                              z3="0.826254"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.196308"
                              y3="-2.162298"
                              z3="-0.298068"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.008595"
                              y3="-1.453575"
                              z3="-1.246475"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.190682"
                              y3="-2.498523"
                              z3="-1.492376"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.958017"
                              y3="-1.042819"
                              z3="-0.896248"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.618916"
                              y3="-0.724751"
                              z3="-2.541303"/>
                        <atom elementType="H"
                              id="a30"
                              x3="3.183652"
                              y3="-1.123334"
                              z3="-3.385141"/>
                        <atom elementType="N"
                              id="a31"
                              x3="2.951819"
                              y3="0.744156"
                              z3="-2.436553"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.789761"
                              y3="1.051082"
                              z3="-1.449718"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.915268"
                              y3="0.933673"
                              z3="-2.700781"/>
                        <atom elementType="C"
                              id="a34"
                              x3="1.125329"
                              y3="-0.890519"
                              z3="-2.850379"/>
                        <atom elementType="O"
                              id="a35"
                              x3="0.562769"
                              y3="-1.930363"
                              z3="-2.656363"/>
                        <atom elementType="O"
                              id="a36"
                              x3="0.576551"
                              y3="0.232638"
                              z3="-3.291679"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-0.383701"
                              y3="0.262812"
                              z3="-3.044587"/>
                        <atom elementType="H"
                              id="a38"
                              x3="2.308879"
                              y3="1.287914"
                              z3="-3.018631"/>
                     </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 a14" order="S"/>
                        <bond atomRefs2="a12 a15" 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 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-3.159299"
                              y3="1.616256"
                              z3="-0.694286"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-3.283895"
                              y3="2.043906"
                              z3="0.20712"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-4.202503"
                              y3="1.767848"
                              z3="-1.685658"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-4.230552"
                              y3="0.886245"
                              z3="-2.324224"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-4.065504"
                              y3="2.977941"
                              z3="-2.597437"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-4.808459"
                              y3="3.1879"
                              z3="-3.509271"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.974464"
                              y3="1.065923"
                              z3="-1.001303"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.919115"
                              y3="1.144296"
                              z3="0.112867"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-1.755843"
                              y3="0.561117"
                              z3="-2.096493"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-0.007448"
                              y3="0.015253"
                              z3="-0.020232"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.43656"
                              y3="1.037526"
                              z3="1.073267"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.285033"
                              y3="2.543406"
                              z3="0.120932"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.45999"
                              y3="-0.872151"
                              z3="-0.173771"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.068305"
                              y3="3.258486"
                              z3="0.370646"/>
                        <atom elementType="H"
                              id="a15"
                              x3="0.473548"
                              y3="2.600038"
                              z3="0.895516"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-3.043096"
                              y3="3.796691"
                              z3="-2.260569"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-3.079928"
                              y3="4.545871"
                              z3="-2.871696"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-5.168142"
                              y3="1.846592"
                              z3="-1.186412"/>
                        <atom elementType="S"
                              id="a19"
                              x3="0.508497"
                              y3="3.089005"
                              z3="-1.404979"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.610314"
                              y3="3.374537"
                              z3="-2.080591"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.335675"
                              y3="-0.023493"
                              z3="0.016505"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.061839"
                              y3="0.970679"
                              z3="0.10527"/>
                        <atom elementType="C"
                              id="a23"
                              x3="1.95593"
                              y3="-1.403195"
                              z3="-0.123579"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.446176"
                              y3="-1.626736"
                              z3="0.825961"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.197499"
                              y3="-2.16317"
                              z3="-0.297201"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.008234"
                              y3="-1.45258"
                              z3="-1.247337"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.191056"
                              y3="-2.497174"
                              z3="-1.494231"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.957678"
                              y3="-1.041163"
                              z3="-0.897921"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.616579"
                              y3="-0.72297"
                              z3="-2.54105"/>
                        <atom elementType="H"
                              id="a30"
                              x3="3.18154"
                              y3="-1.119592"
                              z3="-3.385684"/>
                        <atom elementType="N"
                              id="a31"
                              x3="2.947123"
                              y3="0.746458"
                              z3="-2.435024"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.788436"
                              y3="1.051946"
                              z3="-1.447423"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.90897"
                              y3="0.938658"
                              z3="-2.703099"/>
                        <atom elementType="C"
                              id="a34"
                              x3="1.12314"
                              y3="-0.890559"
                              z3="-2.850073"/>
                        <atom elementType="O"
                              id="a35"
                              x3="0.560833"
                              y3="-1.929911"
                              z3="-2.652951"/>
                        <atom elementType="O"
                              id="a36"
                              x3="0.573979"
                              y3="0.23082"
                              z3="-3.295743"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-0.386381"
                              y3="0.260298"
                              z3="-3.05023"/>
                        <atom elementType="H"
                              id="a38"
                              x3="2.300354"
                              y3="1.289655"
                              z3="-3.013535"/>
                     </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 a14" order="S"/>
                        <bond atomRefs2="a12 a15" 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 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-3.159348"
                              y3="1.61642"
                              z3="-0.692944"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-3.283331"
                              y3="2.045895"
                              z3="0.207673"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-4.202203"
                              y3="1.767578"
                              z3="-1.684779"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-4.231594"
                              y3="0.884663"
                              z3="-2.321406"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-4.062758"
                              y3="2.975496"
                              z3="-2.599061"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-4.800594"
                              y3="3.181434"
                              z3="-3.515939"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.974644"
                              y3="1.065698"
                              z3="-0.999999"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.918714"
                              y3="1.144355"
                              z3="0.113573"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-1.756396"
                              y3="0.560308"
                              z3="-2.094927"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-0.007305"
                              y3="0.01517"
                              z3="-0.020207"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.435474"
                              y3="1.037978"
                              z3="1.074383"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.284383"
                              y3="2.543362"
                              z3="0.120621"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.459981"
                              y3="-0.871754"
                              z3="-0.1761"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.067438"
                              y3="3.25893"
                              z3="0.369605"/>
                        <atom elementType="H"
                              id="a15"
                              x3="0.474346"
                              y3="2.600431"
                              z3="0.895018"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-3.044617"
                              y3="3.797737"
                              z3="-2.257659"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-3.080077"
                              y3="4.54594"
                              z3="-2.870035"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-5.167726"
                              y3="1.849124"
                              z3="-1.185705"/>
                        <atom elementType="S"
                              id="a19"
                              x3="0.50934"
                              y3="3.08727"
                              z3="-1.405785"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.609246"
                              y3="3.372794"
                              z3="-2.081753"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.335759"
                              y3="-0.023907"
                              z3="0.017521"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.062021"
                              y3="0.970069"
                              z3="0.107802"/>
                        <atom elementType="C"
                              id="a23"
                              x3="1.955886"
                              y3="-1.403559"
                              z3="-0.12362"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.446742"
                              y3="-1.627557"
                              z3="0.825488"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.197307"
                              y3="-2.163388"
                              z3="-0.297143"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.007513"
                              y3="-1.452538"
                              z3="-1.248084"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.189734"
                              y3="-2.497017"
                              z3="-1.495931"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.957372"
                              y3="-1.041817"
                              z3="-0.898972"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.615473"
                              y3="-0.721856"
                              z3="-2.541017"/>
                        <atom elementType="H"
                              id="a30"
                              x3="3.180492"
                              y3="-1.117393"
                              z3="-3.38614"/>
                        <atom elementType="N"
                              id="a31"
                              x3="2.945565"
                              y3="0.747581"
                              z3="-2.433707"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.786153"
                              y3="1.05246"
                              z3="-1.446089"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.907584"
                              y3="0.940298"
                              z3="-2.700791"/>
                        <atom elementType="C"
                              id="a34"
                              x3="1.122085"
                              y3="-0.889553"
                              z3="-2.850229"/>
                        <atom elementType="O"
                              id="a35"
                              x3="0.559118"
                              y3="-1.928157"
                              z3="-2.651263"/>
                        <atom elementType="O"
                              id="a36"
                              x3="0.573543"
                              y3="0.231117"
                              z3="-3.298644"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-0.387089"
                              y3="0.260052"
                              z3="-3.055291"/>
                        <atom elementType="H"
                              id="a38"
                              x3="2.299138"
                              y3="1.290994"
                              z3="-3.012383"/>
                     </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 a14" order="S"/>
                        <bond atomRefs2="a12 a15" 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 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-3.159463"
                              y3="1.616305"
                              z3="-0.692431"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-3.283473"
                              y3="2.04648"
                              z3="0.207846"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-4.202013"
                              y3="1.767137"
                              z3="-1.684641"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-4.231045"
                              y3="0.884002"
                              z3="-2.320969"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-4.062119"
                              y3="2.974708"
                              z3="-2.599318"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-4.798723"
                              y3="3.179794"
                              z3="-3.517373"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.974659"
                              y3="1.065613"
                              z3="-0.99926"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.91866"
                              y3="1.144618"
                              z3="0.114224"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-1.756245"
                              y3="0.559976"
                              z3="-2.094013"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-0.007351"
                              y3="0.015322"
                              z3="-0.019455"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.435235"
                              y3="1.038588"
                              z3="1.075164"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.28425"
                              y3="2.543599"
                              z3="0.120639"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.460136"
                              y3="-0.871486"
                              z3="-0.175679"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.067147"
                              y3="3.259304"
                              z3="0.369721"/>
                        <atom elementType="H"
                              id="a15"
                              x3="0.474856"
                              y3="2.600849"
                              z3="0.894653"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-3.044984"
                              y3="3.797735"
                              z3="-2.256786"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-3.079878"
                              y3="4.545605"
                              z3="-2.869593"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-5.167745"
                              y3="1.848781"
                              z3="-1.185985"/>
                        <atom elementType="S"
                              id="a19"
                              x3="0.508901"
                              y3="3.086939"
                              z3="-1.406265"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.609947"
                              y3="3.371643"
                              z3="-2.082134"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.335693"
                              y3="-0.023849"
                              z3="0.017665"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.062058"
                              y3="0.970096"
                              z3="0.107733"/>
                        <atom elementType="C"
                              id="a23"
                              x3="1.955673"
                              y3="-1.40354"
                              z3="-0.123755"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.446734"
                              y3="-1.627681"
                              z3="0.825212"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.196927"
                              y3="-2.163231"
                              z3="-0.297125"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.007035"
                              y3="-1.452754"
                              z3="-1.24849"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.188501"
                              y3="-2.497275"
                              z3="-1.496725"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.957265"
                              y3="-1.042793"
                              z3="-0.899497"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.615193"
                              y3="-0.721548"
                              z3="-2.541162"/>
                        <atom elementType="H"
                              id="a30"
                              x3="3.180092"
                              y3="-1.116932"
                              z3="-3.386445"/>
                        <atom elementType="N"
                              id="a31"
                              x3="2.945716"
                              y3="0.747736"
                              z3="-2.433388"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.78498"
                              y3="1.052599"
                              z3="-1.445942"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.908286"
                              y3="0.939984"
                              z3="-2.698826"/>
                        <atom elementType="C"
                              id="a34"
                              x3="1.121776"
                              y3="-0.888761"
                              z3="-2.850414"/>
                        <atom elementType="O"
                              id="a35"
                              x3="0.558218"
                              y3="-1.926916"
                              z3="-2.650843"/>
                        <atom elementType="O"
                              id="a36"
                              x3="0.573823"
                              y3="0.231859"
                              z3="-3.29972"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-0.386968"
                              y3="0.260656"
                              z3="-3.057426"/>
                        <atom elementType="H"
                              id="a38"
                              x3="2.300567"
                              y3="1.291493"
                              z3="-3.013113"/>
                     </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 a14" order="S"/>
                        <bond atomRefs2="a12 a15" 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 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a31 a33" 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">-1406.321848237005</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.327353716960</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.327519452875</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.327607664178</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.327647388231</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.327681251745</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.327702372035</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.327718619084</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.327733052927</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.327744971314</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.327751558844</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.327755596024</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.327757027881</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.327757423752</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">0.338458 -0.001311 -0.028995 0.050748 -0.414219 0.137967 -0.337351 -0.124148 0.160653 0.347081 0.044156 -0.227909 0.009185 0.015548 0.018225 0.314938 -0.063665 0.046694 0.470728 -0.144073 -0.342099 0.092818 -0.005239 0.047858 0.033351 0.002779 0.048637 0.036095 -0.040620 0.046539 0.576191 -0.022296 0.041860 -0.450098 0.129294 0.330818 -0.158953 0.020355</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">7.1698 0.8069 6.0786 0.8562 5.7109 8.2699 5.7452 6.0201 8.3977 7.1443 0.8624 6.1111 0.8013 0.8676 0.8443 8.3033 0.7506 0.8459 16.1872 0.8796 5.7781 8.4321 6.1619 0.8663 0.8694 6.2332 0.8637 0.8760 5.9599 0.8322 7.0982 0.7565 0.7721 5.7238 8.2869 8.3492 0.7137 0.7736</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">-0.1698 0.1931 -0.0786 0.1438 0.2891 -0.2699 0.2548 -0.0201 -0.3977 -0.1443 0.1376 -0.1111 0.1987 0.1324 0.1557 -0.3033 0.2494 0.1541 -0.1872 0.1204 0.2219 -0.4321 -0.1619 0.1337 0.1306 -0.2332 0.1363 0.1240 0.0401 0.1678 -0.0982 0.2435 0.2279 0.2762 -0.2869 -0.3492 0.2863 0.2264</array>
                     <array dataType="xsd:double" dictRef="o:va" size="38">3.2474 1.0046 3.7706 1.0206 4.2980 2.2406 4.1876 3.9144 2.1021 3.2567 0.9985 3.8628 1.0034 1.0138 1.0135 2.1367 1.0062 0.9999 2.1357 1.0343 4.1649 2.0448 3.8322 1.0098 1.0178 3.9372 1.0059 1.0044 3.7308 0.9835 3.6055 1.0516 0.9763 4.3830 2.2214 2.1386 1.0596 1.0219</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="38">3.2474 1.0046 3.7706 1.0206 4.2980 2.2406 4.1876 3.9144 2.1021 3.2567 0.9985 3.8628 1.0034 1.0138 1.0135 2.1367 1.0062 0.9999 2.1357 1.0343 4.1649 2.0448 3.8322 1.0098 1.0178 3.9372 1.0059 1.0044 3.7308 0.9835 3.6055 1.0516 0.9763 4.3830 2.2214 2.1386 1.0596 1.0219</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="38">-0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="39">0.9575 0.8755 1.3348 0.9639 0.9352 0.9772 2.1536 1.1562 0.9197 1.8048 0.9280 0.9918 0.9464 0.1952 0.9480 1.3116 0.9736 0.9737 0.9436 0.9394 0.9973 1.7756 0.9385 0.1687 0.9782 1.0091 0.8829 0.9801 0.9976 0.9537 0.9676 0.8884 0.9224 0.8481 0.9380 0.9019 2.1120 1.2494 0.8001</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="39">0 1 0 2 0 6 2 3 2 4 2 17 4 5 4 15 6 7 6 8 7 9 7 10 7 11 8 36 9 12 9 20 11 13 11 14 11 18 15 16 18 19 20 21 20 22 21 31 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">-0.169827 0.193090 -0.078635 0.143829 0.289100 -0.269919 0.254800 -0.020089 -0.397748 -0.144305 0.137565 -0.111055 0.198656 0.132365 0.155661 -0.303350 0.249444 0.154053 -0.187242 0.120406 0.221943 -0.432129 -0.161863 0.133689 0.130634 -0.233186 0.136322 0.123973 0.040108 0.167762 -0.098194 0.243451 0.227884 0.276189 -0.286869 -0.349202 0.286284 0.226403</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">60.86 76.87 87.07 102.42 112.81 116.52 125.99 141.23 148.72 158.14 194.08 195.57 245.30 267.48 277.82 296.19 302.54 322.07 350.48 360.95 375.75 410.00 427.96 452.44 477.07 509.32 514.80 543.80 578.06 589.95 595.87 633.25 659.30 674.00 681.08 717.51 741.88 752.22 783.53 795.42 809.08 833.68 842.05 850.99 880.78 899.67 915.56 933.06 954.35 968.51 1020.02 1052.49 1060.41 1074.44 1087.11 1100.90 1149.26 1163.05 1179.58 1204.07 1240.46 1259.28 1273.29 1286.55 1298.40 1307.48 1315.00 1318.82 1355.99 1372.80 1376.79 1393.20 1402.73 1418.92 1427.79 1432.30 1456.84 1474.80 1480.37 1496.05 1511.75 1559.17 1584.49 1600.18 1626.33 1667.19 1674.73 1699.47 1781.73 1820.22 2626.81 2747.00 2783.19 2944.71 2995.99 3004.21 3018.74 3021.45 3028.23 3052.94 3066.05 3067.80 3091.95 3262.14 3429.95 3501.98 3519.68 3598.25</array>
                  <array dataType="xsd:double" dictRef="o:t2" size="108">0.000542 0.001317 0.000939 0.001440 0.002205 0.002016 0.001560 0.000981 0.001000 0.002115 0.000595 0.007431 0.003104 0.003110 0.000821 0.004628 0.005002 0.002754 0.005522 0.000916 0.003678 0.001977 0.001981 0.000690 0.000295 0.002799 0.006774 0.000915 0.000369 0.000806 0.000718 0.001135 0.002847 0.007036 0.001543 0.006498 0.000341 0.000372 0.001029 0.008278 0.001025 0.000181 0.002813 0.000740 0.000550 0.006180 0.000394 0.000776 0.012782 0.000586 0.000516 0.001067 0.000765 0.000730 0.000911 0.001019 0.000273 0.004221 0.002668 0.009973 0.003268 0.002260 0.007133 0.001997 0.001367 0.000446 0.006644 0.004256 0.000148 0.000974 0.001536 0.000201 0.000212 0.000473 0.001371 0.000660 0.000624 0.000523 0.001607 0.000509 0.001971 0.012978 0.006206 0.009837 0.002549 0.001999 0.019215 0.000581 0.008930 0.013595 0.000263 0.014870 0.039927 0.000286 0.000206 0.000031 0.000171 0.000142 0.000002 0.000005 0.000037 0.000046 0.000009 0.001674 0.001981 0.000907 0.000970 0.001911</array>
                  <matrix cols="3"
                          dataType="xsd:double"
                          dictRef="cc:displacement"
                          rows="108">-0.021820 0.007710 -0.002508 -0.015154 0.028015 -0.017404 0.029763 -0.006690 -0.002907 -0.016076 -0.021405 0.026887 0.023283 -0.040454 0.005116 0.020136 0.016318 0.036660 -0.034759 0.015675 0.010310 0.003474 -0.027467 -0.014631 -0.029163 0.008621 0.008683 0.017346 -0.039733 0.015348 0.023650 -0.002194 0.005519 0.074758 -0.037759 -0.020412 0.011083 -0.007674 0.054057 0.018839 0.001060 -0.052475 -0.008418 0.011880 0.024678 0.050475 -0.040776 -0.020432 -0.010912 -0.004247 0.069750 -0.031705 0.029086 0.030051 0.056584 -0.003648 -0.048036 0.024944 -0.008026 0.015149 -0.058817 0.011537 -0.009267 -0.020792 0.031211 0.023893 -0.003526 0.044372 0.000119 0.010601 -0.023996 -0.001304 0.000723 0.010216 -0.013800 0.032628 -0.039880 0.012011 0.070559 0.001326 -0.042346 0.024326 -0.016174 0.007832 -0.002996 -0.013311 0.013524 0.020051 0.015429 0.012878 0.010491 -0.005264 -0.024089 0.011834 0.030985 0.005868 -0.030407 -0.042942 0.008878 -0.037974 -0.049962 0.055654 -0.022606 -0.023050 -0.022377 0.013666 0.015437 -0.077927 -0.015924 -0.008912 0.002885 0.017574 0.007445 -0.002729 -0.028395 0.014938 0.000055 -0.057026 0.034201 0.062099 0.010908 -0.012736 -0.027282 -0.010237 0.001367 0.008641 0.052451 0.005552 0.005589 -0.023800 -0.004891 -0.012239 0.018742 0.002871 -0.013820 -0.037796 0.038548 0.057142 -0.000261 -0.014104 -0.013962 0.017761 -0.018944 -0.010071 0.038969 -0.065788 -0.083277 -0.007402 0.006164 0.022216 -0.021082 -0.006906 -0.004903 0.024910 -0.013171 -0.016523 0.001922 -0.008663 0.026201 -0.002613 0.015571 0.021918 -0.024236 0.005295 0.017183 0.002338 -0.029804 0.011211 -0.013403 0.009559 0.001275 -0.057222 0.029827 0.007544 0.013590 0.011138 0.048571 -0.062944 -0.074221 -0.022422 -0.048885 0.029476 -0.003052 0.009911 -0.039237 0.024946 0.065873 -0.048061 0.021996 0.030616 0.022144 0.023855 -0.036899 -0.000690 0.002185 -0.005597 0.018453 0.008613 0.076826 -0.023029 0.014526 -0.049575 0.040785 -0.011638 0.005894 -0.009601 -0.004594 -0.018168 0.023986 -0.008306 0.035749 0.006876 0.014523 0.006951 0.010522 0.006470 -0.011284 -0.003572 -0.008464 0.011403 0.011867 -0.014223 -0.030370 0.017466 0.011995 0.025428 -0.000718 -0.003550 -0.008758 0.023095 -0.003664 0.004680 -0.020643 -0.008681 -0.000223 0.032238 0.023830 0.018452 0.009189 -0.009175 -0.019285 0.037690 -0.013376 -0.090310 -0.064029 0.026877 -0.077340 0.011819 -0.009199 -0.091806 0.037467 0.002301 0.042058 -0.027868 0.001750 -0.019396 -0.039971 -0.005005 -0.104896 0.065306 0.062822 -0.001920 0.022870 0.007392 -0.013901 -0.092099 0.015950 0.093799 -0.027723 0.063468 -0.015194 0.002832 -0.004934 -0.109785 0.050585 -0.016071 0.150184 -0.067893 -0.112969 -0.014699 0.004062 0.007311 0.013936 0.000730 -0.003311 0.000387 -0.001575 -0.005316 0.009585 -0.008787 0.001407 0.009078 -0.002075 -0.007409 0.001300 -0.000205 0.000420 -0.001235 0.001428 0.001042 -0.004900 -0.003369 0.001213 0.002832 -0.004954 -0.003659 0.002107 0.001820 0.001098 -0.029200 0.019940 -0.020584 0.042160 0.006020 -0.012920 -0.018080 -0.024090 -0.000084 0.015568 -0.012846 -0.023725 0.002815 0.041580 -0.013188</matrix>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="883">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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882</array>
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            </propertyList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-3.159591"
                        y3="1.616069"
                        z3="-0.692272"/>
                  <atom elementType="H"
                        id="a2"
                        x3="-3.283777"
                        y3="2.046346"
                        z3="0.207932"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-4.201907"
                        y3="1.766862"
                        z3="-1.684735"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-4.230781"
                        y3="0.883697"
                        z3="-2.32102"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-4.061702"
                        y3="2.974354"
                        z3="-2.599473"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.797566"
                        y3="3.179054"
                        z3="-3.518206"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.974643"
                        y3="1.065597"
                        z3="-0.998967"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.918737"
                        y3="1.144761"
                        z3="0.114602"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-1.755993"
                        y3="0.560051"
                        z3="-2.093707"/>
                  <atom elementType="N"
                        id="a10"
                        x3="-0.007407"
                        y3="0.015447"
                        z3="-0.018858"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.435347"
                        y3="1.038844"
                        z3="1.075532"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.284359"
                        y3="2.54376"
                        z3="0.120853"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.460212"
                        y3="-0.871415"
                        z3="-0.174708"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.067212"
                        y3="3.259419"
                        z3="0.370212"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.474982"
                        y3="2.601028"
                        z3="0.894636"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-3.045201"
                        y3="3.797832"
                        z3="-2.25613"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.079745"
                        y3="4.545561"
                        z3="-2.869129"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-5.167775"
                        y3="1.84854"
                        z3="-1.186345"/>
                  <atom elementType="S"
                        id="a19"
                        x3="0.508308"
                        y3="3.087177"
                        z3="-1.406278"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.610801"
                        y3="3.371359"
                        z3="-2.081931"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.33564"
                        y3="-0.023667"
                        z3="0.017513"/>
                  <atom elementType="O"
                        id="a22"
                        x3="2.062035"
                        y3="0.970326"
                        z3="0.106979"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.955582"
                        y3="-1.403384"
                        z3="-0.123825"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.446753"
                        y3="-1.627425"
                        z3="0.82511"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.196766"
                        y3="-2.163055"
                        z3="-0.296976"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.006808"
                        y3="-1.452889"
                        z3="-1.248688"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.187841"
                        y3="-2.497473"
                        z3="-1.496974"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.957244"
                        y3="-1.043318"
                        z3="-0.8998"/>
                  <atom elementType="C"
                        id="a29"
                        x3="2.615108"
                        y3="-0.721573"
                        z3="-2.541333"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.179839"
                        y3="-1.117132"
                        z3="-3.38665"/>
                  <atom elementType="N"
                        id="a31"
                        x3="2.946087"
                        y3="0.747594"
                        z3="-2.433594"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.784604"
                        y3="1.052639"
                        z3="-1.446285"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.909013"
                        y3="0.939336"
                        z3="-2.698111"/>
                  <atom elementType="C"
                        id="a34"
                        x3="1.121643"
                        y3="-0.888382"
                        z3="-2.850493"/>
                  <atom elementType="O"
                        id="a35"
                        x3="0.557756"
                        y3="-1.926323"
                        z3="-2.650728"/>
                  <atom elementType="O"
                        id="a36"
                        x3="0.574026"
                        y3="0.232313"
                        z3="-3.30001"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.386817"
                        y3="0.261188"
                        z3="-3.057999"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.30179"
                        y3="1.291536"
                        z3="-3.01406"/>
               </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 a14" order="S"/>
                  <bond atomRefs2="a12 a15" 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 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a38" order="S"/>
                  <bond atomRefs2="a31 a33" 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">-1406.23661383</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">1945.96888133</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3352.20549517</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5775.68468056</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2423.47918540</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2806.91057426</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1400.67396043</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00397141</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">80.999993204137</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">80.999993204137</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">161.999986408275</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-105.331180163187</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-7.061292457644</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-112.392472620831</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">-1405.99415390</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1405.99320969</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1405.99320969</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.06450928</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-1406.05771897</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.26412927</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="883">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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882</array>
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                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="883"
                            units="nonsi:electronvolt">-2421.1808 -527.5233 -527.3291 -526.2598 -526.1154 -526.0094 -525.5141 -399.1451 -397.1038 -396.8679 -287.0524 -286.5487 -286.4465 -286.2593 -285.7096 -285.1217 -284.2384 -284.0968 -283.9646 -283.5842 -221.9473 -166.3309 -166.2233 -166.0808 -37.5839 -36.9963 -36.2461 -36.0679 -35.1682 -34.7583 -34.4436 -33.1158 -32.9025 -29.8841 -29.3499 -27.8194 -27.5821 -26.6774 -25.4228 -24.5397 -23.8647 -23.5808 -23.2736 -23.0723 -22.8068 -22.5515 -21.9007 -21.5358 -20.8840 -20.6616 -20.4435 -20.0359 -19.9802 -19.9022 -19.3887 -19.2263 -19.0542 -18.8817 -18.8427 -18.6549 -18.1654 -18.1294 -17.8552 -17.5429 -17.2900 -17.1586 -17.0556 -16.8311 -16.7576 -16.4785 -16.2168 -15.4450 -15.2009 -14.7911 -14.6132 -14.4153 -14.3151 -14.0617 -13.9031 -13.2671 -12.6079 -1.9734 -1.3200 -1.2797 -0.8179 -0.6983 -0.4190 -0.1494 -0.0678 0.1318 0.4627 0.5657 0.8047 1.0575 1.1116 1.2464 1.4777 1.4938 1.8544 2.0675 2.3271 2.3567 2.4663 2.5673 2.9258 3.0223 3.1943 3.2535 3.4450 3.4961 3.7057 3.8443 4.1568 4.1758 4.2913 4.4443 4.7061 4.7766 5.0211 5.0806 5.2526 5.4134 5.5465 5.6478 5.8631 5.9075 6.1409 6.3662 6.4489 6.6330 6.8778 7.0115 7.1218 7.3625 7.5794 7.7731 7.9427 8.0550 8.1711 8.2969 8.4515 8.5428 8.6244 8.8816 8.9999 9.1181 9.3606 9.3890 9.4918 9.5929 9.6385 9.6947 9.8815 10.0616 10.2109 10.2789 10.3741 10.4308 10.5437 10.6895 10.7929 10.8671 10.9496 11.0507 11.2430 11.2893 11.3359 11.5638 11.7525 11.8665 11.9421 12.1608 12.3161 12.4893 12.6413 12.7018 12.9557 13.0500 13.1293 13.4619 13.6166 13.7663 13.9940 14.1486 14.1997 14.4927 14.5127 14.7278 14.8250 15.0205 15.1750 15.3878 15.6289 15.8296 15.9088 15.9884 16.2842 16.7083 16.8723 17.0833 17.1690 17.4396 17.5786 17.6240 17.7378 18.0410 18.2409 18.3613 18.7884 18.9089 19.1030 19.2439 19.4380 19.7588 19.9195 20.1024 20.3565 20.4741 20.6247 20.9559 21.1919 21.2207 21.3803 21.5215 22.1104 22.1383 22.3323 22.5208 22.6553 22.8366 23.1350 23.2899 23.3340 23.6809 23.8478 24.1124 24.1320 24.3700 24.5410 24.6708 24.8635 25.0822 25.1385 25.3978 25.5707 25.7359 25.9344 26.0572 26.4284 26.7109 26.7790 26.8748 26.9702 27.3339 27.3718 27.5888 27.6727 27.9421 28.1278 28.4087 28.4673 28.5966 28.7018 28.8098 29.0214 29.3123 29.5918 29.7759 29.9577 30.1404 30.3300 30.5316 30.5969 30.9357 31.1054 31.1968 31.4666 31.7511 31.8639 32.0772 32.2752 32.5310 32.7126 32.7571 32.9042 33.0928 33.2354 33.4748 33.6414 33.7939 33.9043 34.1917 34.4174 34.6629 34.7998 34.9920 35.0570 35.2027 35.3250 35.8556 36.2443 36.3439 36.6758 36.9680 37.0556 37.2157 37.4482 37.4869 37.8061 37.8552 38.1004 38.4329 38.5958 38.8121 38.8811 39.2342 39.3437 39.6333 39.7914 40.0328 40.1230 40.2900 40.3411 40.4906 40.7426 40.9317 41.0415 41.0803 41.4811 41.5780 41.7757 41.9776 42.2981 42.4737 42.6578 42.9080 43.0243 43.6216 43.6958 43.8011 44.0612 44.3169 44.4926 44.6533 44.7671 45.0842 45.1997 45.6360 45.7971 46.0391 46.1058 46.7604 47.0117 47.1432 47.2737 47.3789 47.6893 47.7615 48.1560 48.3465 48.5869 49.0018 49.4524 49.7727 49.8740 50.3658 50.5817 50.7625 50.9019 51.0759 51.1406 51.3824 51.7894 52.0704 52.3945 52.5038 52.6267 53.1637 53.3012 53.7558 53.9950 54.2921 54.4169 54.7716 55.0432 55.1704 55.5168 55.5768 55.7550 55.8384 56.3082 56.4300 56.8433 57.0082 57.3338 57.7214 58.0858 58.2451 58.5159 58.5964 59.2096 59.4672 59.9930 60.4493 60.6379 60.8235 61.2198 61.6490 61.7846 62.2329 62.2922 63.0322 63.0508 63.0943 63.4448 63.9466 64.1374 64.4914 64.6568 64.9357 65.9064 66.1627 66.3251 66.5518 66.9805 67.1996 67.7206 68.0452 68.2361 68.6427 68.7847 69.2655 69.5118 69.7504 69.9030 70.1773 70.3939 70.8375 71.0246 71.1017 71.3410 71.4898 71.9113 71.9309 72.2479 72.5868 72.8909 73.0467 73.1654 73.6358 73.7092 73.9844 74.1917 74.5284 74.7752 75.1745 75.3798 75.5014 75.8622 75.9742 76.2149 76.5169 76.9393 77.1266 77.3067 77.4917 77.6808 77.8590 77.9177 78.3447 78.5320 78.8703 79.1069 79.2568 79.5665 80.0636 80.1846 80.5986 80.9131 80.9828 81.2244 81.4180 81.6997 81.7189 81.9263 82.0800 82.1532 82.2901 82.6191 82.8314 82.9716 83.1041 83.2486 83.3553 83.4904 83.6537 83.8527 83.9917 84.1676 84.3034 84.5290 84.7888 84.8459 85.0099 85.2017 85.3640 85.7778 85.9718 85.9867 86.2782 86.4439 86.6820 86.7200 87.0361 87.1169 87.3912 87.5661 87.6648 87.9081 88.1010 88.2489 88.4506 88.5755 88.7472 88.8893 89.1786 89.4738 89.6745 89.8010 89.9230 90.0603 90.2066 90.5057 90.7064 90.9807 91.1602 91.2557 91.6565 91.7064 91.9852 92.0914 92.1168 92.3562 92.5440 92.8030 93.0436 93.1493 93.4538 93.5579 93.9011 94.1596 94.2842 94.4352 94.7952 94.9139 95.0065 95.1674 95.3213 95.4585 95.6366 95.8541 96.1683 96.3541 96.4070 96.4954 96.8074 96.9629 97.3684 97.4949 97.8157 97.8387 98.0568 98.2145 98.4149 98.6387 98.9352 99.0835 99.4300 99.6203 99.7532 99.8961 100.2114 100.3999 100.7542 100.8216 100.9747 100.9885 101.0594 101.4485 101.7779 102.0175 102.1689 102.2840 102.8356 103.0730 103.3173 103.6131 103.7276 104.0360 104.2416 104.2661 104.3765 104.7954 104.9844 105.1078 105.4656 105.7078 105.7686 106.0363 106.3575 106.5174 106.7723 107.0662 107.4879 107.7437 107.8414 108.2716 108.3954 108.4975 108.7915 108.9454 109.1760 109.4669 109.7363 109.8146 109.8383 110.0519 110.4846 110.5401 110.7951 111.0921 111.4598 111.5186 111.9376 111.9943 112.4059 112.6354 112.6991 112.9646 113.0238 113.2570 113.6679 113.8483 114.1223 114.3230 114.5093 114.7432 115.0044 115.2973 115.4839 115.5356 115.7912 115.9196 116.1942 116.3180 116.5264 116.6211 116.7595 117.1648 117.4676 117.7680 117.8302 117.9911 118.0681 118.4675 118.6659 118.9733 119.2653 119.5415 119.7851 120.1346 120.6634 120.7596 121.2579 121.5160 121.6380 121.9576 122.6132 122.8714 123.0994 123.5057 123.6058 123.9070 124.1530 125.2272 125.3401 125.7397 126.1997 126.3891 127.1172 127.1981 127.3971 127.5864 127.7653 128.2774 128.5698 128.8030 128.9175 129.4809 129.6003 129.7356 130.3851 130.4219 130.5957 130.9640 131.1150 131.3585 131.9072 132.0793 132.2849 132.7056 133.2883 133.6097 133.7397 134.0545 134.2148 134.5094 134.7216 135.1342 135.5750 135.8288 136.1625 136.3450 136.6973 137.0575 137.3396 138.2890 138.5983 138.7089 138.9688 139.2228 139.7099 140.3007 140.4251 140.8177 140.9641 141.0628 141.2517 141.4885 142.2811 142.4625 142.7410 143.1938 143.5591 144.0628 144.2475 144.6711 144.7940 145.1842 145.4627 145.8510 146.2524 146.5206 147.0875 147.1610 147.7412 147.8410 148.1495 148.2573 148.8334 149.0354 149.2012 149.2967 149.6840 149.9194 150.0754 150.6029 150.9296 151.2998 151.6064 151.7374 151.9914 152.4011 152.5953 152.7731 153.4058 153.5613 153.6525 154.1712 154.5435 154.9771 155.2965 155.8852 156.4654 156.9723 157.6186 157.9201 158.1328 158.5104 159.3498 159.9309 160.4548 162.3457 162.5111 162.8384 163.1959 163.8296 164.1752 165.2703 165.2852 166.9120 167.8855 168.0104 168.6423 168.9639 169.8908 172.5807 172.7295 173.2808 173.5547 174.0723 174.2794 175.4103 175.5346 175.7563 176.1868 176.4027 176.7724 176.8388 177.3554 177.7973 177.9354 179.3349 179.4699 179.7739 180.4127 181.4168 181.8477 182.3842 182.7135 183.2200 184.2456 185.4285 185.8622 186.0564 186.5229 186.5576 186.9119 187.2332 187.3903 188.2926 188.7041 189.2784 189.7376 189.8562 190.1261 190.9024 193.6308 193.6730 193.9194 195.4834 196.7054 197.2816 198.1952 200.3747 202.9512 203.6201 204.5837 205.0219 206.9794 245.6831 254.4784 257.8109 554.4609 625.0226 627.6136 632.6594 633.0315 634.8260 636.0056 636.4114 636.8730 639.1368 639.5411 895.7342 897.7145 901.8584 1193.1104 1195.2087 1195.6031 1197.9844 1200.1695 1203.2208</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">-0.175574 0.187440 -0.073247 0.144546 0.287284 -0.266115 0.255572 -0.015764 -0.417970 -0.135293 0.134474 -0.103894 0.191552 0.130680 0.151419 -0.294342 0.239722 0.141255 -0.189865 0.119192 0.207238 -0.426116 -0.161968 0.131817 0.126970 -0.230853 0.136087 0.123449 0.043890 0.165809 -0.078070 0.243660 0.224999 0.265891 -0.265123 -0.325047 0.282526 0.223767</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">0.348596 -0.014103 -0.026852 0.046303 -0.433801 0.148204 -0.370445 -0.121140 0.132824 0.361412 0.038465 -0.236476 -0.001615 0.012306 0.014176 0.341964 -0.082870 0.042848 0.493340 -0.154035 -0.369129 0.093581 0.001610 0.043883 0.028253 0.009737 0.044826 0.032588 -0.037909 0.043799 0.604752 -0.015451 0.040730 -0.461782 0.154452 0.365836 -0.140434 0.021560</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">7.1756 0.8126 6.0732 0.8555 5.7127 8.2661 5.7444 6.0158 8.4180 7.1353 0.8655 6.1039 0.8084 0.8693 0.8486 8.2943 0.7603 0.8587 16.1899 0.8808 5.7928 8.4261 6.1620 0.8682 0.8730 6.2309 0.8639 0.8766 5.9561 0.8342 7.0781 0.7563 0.7750 5.7341 8.2651 8.3250 0.7175 0.7762</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">-0.1756 0.1874 -0.0732 0.1445 0.2873 -0.2661 0.2556 -0.0158 -0.4180 -0.1353 0.1345 -0.1039 0.1916 0.1307 0.1514 -0.2943 0.2397 0.1413 -0.1899 0.1192 0.2072 -0.4261 -0.1620 0.1318 0.1270 -0.2309 0.1361 0.1234 0.0439 0.1658 -0.0781 0.2437 0.2250 0.2659 -0.2651 -0.3250 0.2825 0.2238</array>
                     <array dataType="xsd:double" dictRef="o:va" size="38">3.2364 1.0093 3.7893 1.0207 4.2937 2.2442 4.1917 3.9057 2.0737 3.2653 1.0022 3.8669 1.0084 1.0151 1.0168 2.1474 1.0150 1.0005 2.1414 1.0376 4.1984 2.0527 3.8280 1.0135 1.0201 3.9418 1.0078 1.0067 3.7275 0.9862 3.6308 1.0486 0.9787 4.4036 2.2416 2.1708 1.0461 1.0190</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="38">3.2364 1.0093 3.7893 1.0207 4.2937 2.2442 4.1917 3.9057 2.0737 3.2653 1.0022 3.8669 1.0084 1.0151 1.0168 2.1474 1.0150 1.0005 2.1414 1.0376 4.1984 2.0527 3.8280 1.0135 1.0201 3.9418 1.0078 1.0067 3.7275 0.9862 3.6308 1.0486 0.9787 4.4036 2.2416 2.1708 1.0461 1.0190</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="38">-0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="39">0.9644 0.8898 1.3195 0.9738 0.9274 0.9775 2.1590 1.1616 0.9171 1.8384 0.9297 0.9941 0.9474 0.1267 0.9530 1.3181 0.9760 0.9744 0.9431 0.9476 1.0001 1.8081 0.9376 0.1496 0.9814 1.0124 0.8788 0.9813 0.9992 0.9559 0.9719 0.8812 0.9251 0.8631 0.9409 0.9109 2.1362 1.2351 0.8581</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="39">0 1 0 2 0 6 2 3 2 4 2 17 4 5 4 15 6 7 6 8 7 9 7 10 7 11 8 36 9 12 9 20 11 13 11 14 11 18 15 16 18 19 20 21 20 22 21 31 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">-0.085363522</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.327757608399</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">9.01077 -6.54870 2.46207 -4.36024 3.98094 -0.37930 5.55959 -4.48630 1.07329</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.71249</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">6.89461</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">-1406.32775761</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.31100053</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.01810633</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">-1405.99581821</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.02093887</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.31100053</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.33193939</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1405.99581821</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1405.99487401</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
