<?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="-2.522248"
                        y3="-0.326675"
                        z3="2.166263"/>
                  <atom elementType="H"
                        id="a2"
                        x3="-3.03495"
                        y3="-1.188905"
                        z3="2.046323"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-3.059641"
                        y3="0.906496"
                        z3="1.601433"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-4.121478"
                        y3="0.774463"
                        z3="1.415106"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.379134"
                        y3="1.25242"
                        z3="0.270952"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.955368"
                        y3="1.279947"
                        z3="-0.774938"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.307928"
                        y3="-0.372517"
                        z3="2.726103"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.753171"
                        y3="-1.769967"
                        z3="3.078517"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-0.610541"
                        y3="0.629882"
                        z3="2.873057"/>
                  <atom elementType="N"
                        id="a10"
                        x3="0.612255"
                        y3="-1.660794"
                        z3="3.541377"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.746917"
                        y3="-2.346347"
                        z3="2.151302"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.584697"
                        y3="-2.542723"
                        z3="4.114489"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.758625"
                        y3="-1.433563"
                        z3="4.514072"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.9997"
                        y3="-3.391733"
                        z3="4.463629"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.793953"
                        y3="-1.91141"
                        z3="4.980348"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-1.058095"
                        y3="1.506844"
                        z3="0.363091"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.780135"
                        y3="1.449211"
                        z3="1.296305"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.917422"
                        y3="1.721142"
                        z3="2.314013"/>
                  <atom elementType="S"
                        id="a19"
                        x3="-3.18752"
                        y3="-3.145625"
                        z3="3.529668"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.720125"
                        y3="-4.193101"
                        z3="2.839814"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.686662"
                        y3="-1.381813"
                        z3="2.75642"/>
                  <atom elementType="O"
                        id="a22"
                        x3="2.767347"
                        y3="-1.07883"
                        z3="3.232502"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.51321"
                        y3="-1.504303"
                        z3="1.245101"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.176773"
                        y3="-2.515222"
                        z3="1.00509"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.733273"
                        y3="-0.818959"
                        z3="0.90342"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.835357"
                        y3="-1.251749"
                        z3="0.523138"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.805982"
                        y3="-1.737821"
                        z3="-0.455552"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.638492"
                        y3="-1.69924"
                        z3="1.113486"/>
                  <atom elementType="C"
                        id="a29"
                        x3="3.179795"
                        y3="0.224433"
                        z3="0.283645"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.538942"
                        y3="0.662247"
                        z3="-0.481831"/>
                  <atom elementType="N"
                        id="a31"
                        x3="4.614781"
                        y3="0.31292"
                        z3="-0.178793"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.121659"
                        y3="0.704312"
                        z3="0.642016"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.994946"
                        y3="-0.596598"
                        z3="-0.435713"/>
                  <atom elementType="C"
                        id="a34"
                        x3="3.1613"
                        y3="1.116673"
                        z3="1.529799"/>
                  <atom elementType="O"
                        id="a35"
                        x3="4.18641"
                        y3="1.504375"
                        z3="2.03196"/>
                  <atom elementType="O"
                        id="a36"
                        x3="1.933685"
                        y3="1.415635"
                        z3="1.887599"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.922144"
                        y3="1.881609"
                        z3="2.736471"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.739318"
                        y3="0.954395"
                        z3="-0.960654"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 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_ct_232_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">1878.0112803296 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">3.998e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.190 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">0.094 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.288 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-V</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-V</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.167000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.833000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.300000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1180</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GSH-H_ct_232_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">1927.4868374192 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-09</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-14 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-09 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-06 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4.541e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.194 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">0.095 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.294 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="-2.522248"
                                 y3="-0.326675"
                                 z3="2.166263">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-3.03495"
                                 y3="-1.188905"
                                 z3="2.046323">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-3.059641"
                                 y3="0.906496"
                                 z3="1.601433">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a4"
                                 x3="-4.121478"
                                 y3="0.774463"
                                 z3="1.415106">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.379134"
                                 y3="1.25242"
                                 z3="0.270952">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.955368"
                                 y3="1.279947"
                                 z3="-0.774938">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.307928"
                                 y3="-0.372517"
                                 z3="2.726103">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.753171"
                                 y3="-1.769967"
                                 z3="3.078517">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.610541"
                                 y3="0.629882"
                                 z3="2.873057">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="0.612255"
                                 y3="-1.660794"
                                 z3="3.541377">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.746917"
                                 y3="-2.346347"
                                 z3="2.151302">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.584697"
                                 y3="-2.542723"
                                 z3="4.114489">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.758625"
                                 y3="-1.433563"
                                 z3="4.514072">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.9997"
                                 y3="-3.391733"
                                 z3="4.463629">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.793953"
                                 y3="-1.91141"
                                 z3="4.980348">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-1.058095"
                                 y3="1.506844"
                                 z3="0.363091">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.780135"
                                 y3="1.449211"
                                 z3="1.296305">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.917422"
                                 y3="1.721142"
                                 z3="2.314013">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="S"
                                 id="a19"
                                 x3="-3.18752"
                                 y3="-3.145625"
                                 z3="3.529668">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.720125"
                                 y3="-4.193101"
                                 z3="2.839814">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.686662"
                                 y3="-1.381813"
                                 z3="2.75642">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a22"
                                 x3="2.767347"
                                 y3="-1.07883"
                                 z3="3.232502">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.51321"
                                 y3="-1.504303"
                                 z3="1.245101">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.176773"
                                 y3="-2.515222"
                                 z3="1.00509">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.733273"
                                 y3="-0.818959"
                                 z3="0.90342">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.835357"
                                 y3="-1.251749"
                                 z3="0.523138">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.805982"
                                 y3="-1.737821"
                                 z3="-0.455552">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.638492"
                                 y3="-1.69924"
                                 z3="1.113486">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.179795"
                                 y3="0.224433"
                                 z3="0.283645">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.538942"
                                 y3="0.662247"
                                 z3="-0.481831">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a31"
                                 x3="4.614781"
                                 y3="0.31292"
                                 z3="-0.178793">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.121659"
                                 y3="0.704312"
                                 z3="0.642016">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.994946"
                                 y3="-0.596598"
                                 z3="-0.435713">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="3.1613"
                                 y3="1.116673"
                                 z3="1.529799">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a35"
                                 x3="4.18641"
                                 y3="1.504375"
                                 z3="2.03196">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a36"
                                 x3="1.933685"
                                 y3="1.415635"
                                 z3="1.887599">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.922144"
                                 y3="1.881609"
                                 z3="2.736471">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.739318"
                                 y3="0.954395"
                                 z3="-0.960654">
                              <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 a18" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a29 a34" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a31 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="-2.463763"
                              y3="-0.371771"
                              z3="2.081923"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.971277"
                              y3="-1.232317"
                              z3="1.939793"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.969035"
                              y3="0.860727"
                              z3="1.486962"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-4.013176"
                              y3="0.722119"
                              z3="1.221939"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-2.193437"
                              y3="1.21247"
                              z3="0.210819"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-2.687843"
                              y3="1.235563"
                              z3="-0.876335"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.293234"
                              y3="-0.413128"
                              z3="2.730891"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.759535"
                              y3="-1.808189"
                              z3="3.115699"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.617103"
                              y3="0.591904"
                              z3="2.939633"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.609113"
                              y3="-1.706175"
                              z3="3.571205"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.769603"
                              y3="-2.411873"
                              z3="2.206036"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.605667"
                              y3="-2.529588"
                              z3="4.174195"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.765498"
                              y3="-1.490023"
                              z3="4.544713"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.037993"
                              y3="-3.374809"
                              z3="4.56002"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.812913"
                              y3="-1.863198"
                              z3="5.013803"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-0.882392"
                              y3="1.471186"
                              z3="0.400792"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.675689"
                              y3="1.422907"
                              z3="1.353829"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-2.88506"
                              y3="1.673884"
                              z3="2.210574"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-3.212166"
                              y3="-3.119154"
                              z3="3.587383"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-2.756038"
                              y3="-4.199418"
                              z3="2.942023"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.666369"
                              y3="-1.398496"
                              z3="2.773225"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.757041"
                              y3="-1.105018"
                              z3="3.231131"/>
                        <atom elementType="C"
                              id="a23"
                              x3="1.451133"
                              y3="-1.471042"
                              z3="1.265022"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.100549"
                              y3="-2.471806"
                              z3="1.00326"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.667854"
                              y3="-0.771382"
                              z3="0.96481"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.749294"
                              y3="-1.203736"
                              z3="0.507393"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.674301"
                              y3="-1.649739"
                              z3="-0.487879"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.57005"
                              y3="-1.683441"
                              z3="1.046755"/>
                        <atom elementType="C"
                              id="a29"
                              x3="3.100491"
                              y3="0.276063"
                              z3="0.308473"/>
                        <atom elementType="H"
                              id="a30"
                              x3="2.413109"
                              y3="0.751216"
                              z3="-0.392241"/>
                        <atom elementType="N"
                              id="a31"
                              x3="4.500949"
                              y3="0.365865"
                              z3="-0.24999"/>
                        <atom elementType="H"
                              id="a32"
                              x3="5.07373"
                              y3="0.707393"
                              z3="0.550014"/>
                        <atom elementType="H"
                              id="a33"
                              x3="4.845759"
                              y3="-0.536695"
                              z3="-0.573048"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.180917"
                              y3="1.121137"
                              z3="1.583677"/>
                        <atom elementType="O"
                              id="a35"
                              x3="4.245808"
                              y3="1.46705"
                              z3="2.030863"/>
                        <atom elementType="O"
                              id="a36"
                              x3="1.988622"
                              y3="1.442685"
                              z3="2.029894"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.053066"
                              y3="1.878557"
                              z3="2.892204"/>
                        <atom elementType="H"
                              id="a38"
                              x3="4.580203"
                              y3="1.039382"
                              z3="-1.010431"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 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="-2.40062"
                              y3="-0.419917"
                              z3="1.999488"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.904004"
                              y3="-1.278891"
                              z3="1.83805"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.860011"
                              y3="0.80919"
                              z3="1.36159"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-3.879791"
                              y3="0.6677"
                              z3="1.015789"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.985036"
                              y3="1.155008"
                              z3="0.149191"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-2.387084"
                              y3="1.166014"
                              z3="-0.975493"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.279261"
                              y3="-0.454496"
                              z3="2.731096"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.766857"
                              y3="-1.84626"
                              z3="3.155298"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.624388"
                              y3="0.555165"
                              z3="2.979822"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.607738"
                              y3="-1.751435"
                              z3="3.595277"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.792834"
                              y3="-2.481069"
                              z3="2.26751"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.626071"
                              y3="-2.50952"
                              z3="4.239276"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.777663"
                              y3="-1.553109"
                              z3="4.570138"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.0772"
                              y3="-3.349742"
                              z3="4.661782"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.823732"
                              y3="-1.806294"
                              z3="5.050686"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-0.694048"
                              y3="1.422831"
                              z3="0.443274"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.56505"
                              y3="1.388319"
                              z3="1.411477"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-2.834201"
                              y3="1.626419"
                              z3="2.085057"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-3.239541"
                              y3="-3.087979"
                              z3="3.661329"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-2.801371"
                              y3="-4.209696"
                              z3="3.077075"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.643175"
                              y3="-1.411498"
                              z3="2.779947"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.747882"
                              y3="-1.138972"
                              z3="3.215934"/>
                        <atom elementType="C"
                              id="a23"
                              x3="1.379084"
                              y3="-1.423367"
                              z3="1.277901"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.000331"
                              y3="-2.408029"
                              z3="0.995041"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.601515"
                              y3="-0.700286"
                              z3="1.023319"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.652777"
                              y3="-1.14974"
                              z3="0.484245"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.530958"
                              y3="-1.548021"
                              z3="-0.526751"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.48665"
                              y3="-1.667411"
                              z3="0.965124"/>
                        <atom elementType="C"
                              id="a29"
                              x3="3.013316"
                              y3="0.333776"
                              z3="0.336685"/>
                        <atom elementType="H"
                              id="a30"
                              x3="2.288011"
                              y3="0.852973"
                              z3="-0.291044"/>
                        <atom elementType="N"
                              id="a31"
                              x3="4.373979"
                              y3="0.430517"
                              z3="-0.313025"/>
                        <atom elementType="H"
                              id="a32"
                              x3="5.00752"
                              y3="0.717603"
                              z3="0.461496"/>
                        <atom elementType="H"
                              id="a33"
                              x3="4.676282"
                              y3="-0.458361"
                              z3="-0.70838"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.198265"
                              y3="1.112035"
                              z3="1.643521"/>
                        <atom elementType="O"
                              id="a35"
                              x3="4.299118"
                              y3="1.405541"
                              z3="2.038511"/>
                        <atom elementType="O"
                              id="a36"
                              x3="2.046798"
                              y3="1.450318"
                              z3="2.177817"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.183997"
                              y3="1.846141"
                              z3="3.050706"/>
                        <atom elementType="H"
                              id="a38"
                              x3="4.413973"
                              y3="1.14365"
                              z3="-1.039729"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 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="-2.345065"
                              y3="-0.468962"
                              z3="1.913174"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.837196"
                              y3="-1.33155"
                              z3="1.743123"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.829675"
                              y3="0.761577"
                              z3="1.297515"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-3.826232"
                              y3="0.588675"
                              z3="0.901762"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.921182"
                              y3="1.188689"
                              z3="0.136924"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-2.278534"
                              y3="1.232465"
                              z3="-1.002202"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.267021"
                              y3="-0.486742"
                              z3="2.708508"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.765198"
                              y3="-1.871322"
                              z3="3.163832"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.649442"
                              y3="0.532368"
                              z3="3.007573"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.612824"
                              y3="-1.77717"
                              z3="3.594974"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.809589"
                              y3="-2.538215"
                              z3="2.300574"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.628838"
                              y3="-2.47491"
                              z3="4.277882"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.787382"
                              y3="-1.572773"
                              z3="4.567772"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.089409"
                              y3="-3.29881"
                              z3="4.74309"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.822647"
                              y3="-1.73081"
                              z3="5.052986"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-0.654161"
                              y3="1.489968"
                              z3="0.494362"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.562178"
                              y3="1.41959"
                              z3="1.465611"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-2.870773"
                              y3="1.554247"
                              z3="2.047713"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-3.245203"
                              y3="-3.058428"
                              z3="3.715524"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-2.814586"
                              y3="-4.204716"
                              z3="3.174965"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.638748"
                              y3="-1.426508"
                              z3="2.772435"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.748105"
                              y3="-1.15586"
                              z3="3.197416"/>
                        <atom elementType="C"
                              id="a23"
                              x3="1.353894"
                              y3="-1.420401"
                              z3="1.275153"/>
                        <atom elementType="H"
                              id="a24"
                              x3="0.971641"
                              y3="-2.402298"
                              z3="0.987024"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.574561"
                              y3="-0.695282"
                              z3="1.037227"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.61378"
                              y3="-1.135165"
                              z3="0.464952"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.465685"
                              y3="-1.500745"
                              z3="-0.554763"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.45189"
                              y3="-1.676449"
                              z3="0.911735"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.986688"
                              y3="0.348646"
                              z3="0.352715"/>
                        <atom elementType="H"
                              id="a30"
                              x3="2.248795"
                              y3="0.889179"
                              z3="-0.242317"/>
                        <atom elementType="N"
                              id="a31"
                              x3="4.331288"
                              y3="0.45206"
                              z3="-0.329288"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.984609"
                              y3="0.725669"
                              z3="0.435049"/>
                        <atom elementType="H"
                              id="a33"
                              x3="4.622914"
                              y3="-0.433464"
                              z3="-0.739789"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.210111"
                              y3="1.098538"
                              z3="1.669813"/>
                        <atom elementType="O"
                              id="a35"
                              x3="4.323479"
                              y3="1.378562"
                              z3="2.039124"/>
                        <atom elementType="O"
                              id="a36"
                              x3="2.077588"
                              y3="1.440256"
                              z3="2.24074"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.246313"
                              y3="1.817646"
                              z3="3.116321"/>
                        <atom elementType="H"
                              id="a38"
                              x3="4.354569"
                              y3="1.171557"
                              z3="-1.050181"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 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="-2.316366"
                              y3="-0.494304"
                              z3="1.867834"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.811999"
                              y3="-1.355425"
                              z3="1.701059"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.790051"
                              y3="0.734957"
                              z3="1.241514"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-3.770581"
                              y3="0.555562"
                              z3="0.810334"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.844327"
                              y3="1.170299"
                              z3="0.114354"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-2.155463"
                              y3="1.1955"
                              z3="-1.038898"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.265146"
                              y3="-0.503852"
                              z3="2.69838"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.772473"
                              y3="-1.884447"
                              z3="3.174497"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.66129"
                              y3="0.519076"
                              z3="3.011499"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.605953"
                              y3="-1.79465"
                              z3="3.604923"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.824316"
                              y3="-2.567399"
                              z3="2.324132"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.64173"
                              y3="-2.460009"
                              z3="4.29911"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.783769"
                              y3="-1.615121"
                              z3="4.581863"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.11259"
                              y3="-3.283354"
                              z3="4.776937"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.825103"
                              y3="-1.700515"
                              z3="5.061769"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-0.598683"
                              y3="1.499509"
                              z3="0.519224"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.542024"
                              y3="1.428796"
                              z3="1.493604"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-2.863213"
                              y3="1.524545"
                              z3="1.992543"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-3.265992"
                              y3="-3.031786"
                              z3="3.747582"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-2.851559"
                              y3="-4.194793"
                              z3="3.230549"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.632656"
                              y3="-1.438343"
                              z3="2.785526"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.744349"
                              y3="-1.180613"
                              z3="3.211739"/>
                        <atom elementType="C"
                              id="a23"
                              x3="1.342302"
                              y3="-1.411131"
                              z3="1.289439"/>
                        <atom elementType="H"
                              id="a24"
                              x3="0.950854"
                              y3="-2.38643"
                              z3="0.991699"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.566853"
                              y3="-0.677516"
                              z3="1.065285"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.597665"
                              y3="-1.119689"
                              z3="0.474882"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.44509"
                              y3="-1.481197"
                              z3="-0.545887"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.443162"
                              y3="-1.655523"
                              z3="0.91402"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.951641"
                              y3="0.368615"
                              z3="0.367975"/>
                        <atom elementType="H"
                              id="a30"
                              x3="2.182461"
                              y3="0.911934"
                              z3="-0.183054"/>
                        <atom elementType="N"
                              id="a31"
                              x3="4.262882"
                              y3="0.492191"
                              z3="-0.372202"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.959932"
                              y3="0.701587"
                              z3="0.371399"/>
                        <atom elementType="H"
                              id="a33"
                              x3="4.512048"
                              y3="-0.366354"
                              z3="-0.860699"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.232183"
                              y3="1.088401"
                              z3="1.690759"/>
                        <atom elementType="O"
                              id="a35"
                              x3="4.362811"
                              y3="1.332111"
                              z3="2.032113"/>
                        <atom elementType="O"
                              id="a36"
                              x3="2.125663"
                              y3="1.445047"
                              z3="2.303303"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.332718"
                              y3="1.801202"
                              z3="3.179573"/>
                        <atom elementType="H"
                              id="a38"
                              x3="4.26585"
                              y3="1.262233"
                              z3="-1.039648"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 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="-2.300021"
                              y3="-0.509991"
                              z3="1.834919"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.797399"
                              y3="-1.370581"
                              z3="1.670693"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.772889"
                              y3="0.717852"
                              z3="1.204975"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-3.741164"
                              y3="0.530428"
                              z3="0.750237"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.804706"
                              y3="1.162562"
                              z3="0.101096"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-2.081779"
                              y3="1.168948"
                              z3="-1.061188"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.268322"
                              y3="-0.513389"
                              z3="2.690433"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.781349"
                              y3="-1.89201"
                              z3="3.176556"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.677239"
                              y3="0.512374"
                              z3="3.017768"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.597734"
                              y3="-1.808299"
                              z3="3.607121"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.841946"
                              y3="-2.585655"
                              z3="2.335153"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.65206"
                              y3="-2.445322"
                              z3="4.311682"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.776511"
                              y3="-1.651682"
                              z3="4.587717"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.131968"
                              y3="-3.271662"
                              z3="4.794276"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.819846"
                              y3="-1.675192"
                              z3="5.067224"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-0.578065"
                              y3="1.519092"
                              z3="0.538471"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.546294"
                              y3="1.444978"
                              z3="1.513907"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-2.87057"
                              y3="1.503368"
                              z3="1.95747"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-3.287457"
                              y3="-2.999217"
                              z3="3.774934"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-2.893146"
                              y3="-4.173658"
                              z3="3.268115"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.631775"
                              y3="-1.453833"
                              z3="2.796176"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.741452"
                              y3="-1.203572"
                              z3="3.231324"/>
                        <atom elementType="C"
                              id="a23"
                              x3="1.350532"
                              y3="-1.420371"
                              z3="1.298648"/>
                        <atom elementType="H"
                              id="a24"
                              x3="0.96293"
                              y3="-2.395095"
                              z3="0.99423"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.574158"
                              y3="-0.687461"
                              z3="1.075946"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.606337"
                              y3="-1.11498"
                              z3="0.489408"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.461012"
                              y3="-1.481812"
                              z3="-0.530737"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.459667"
                              y3="-1.633965"
                              z3="0.933308"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.931496"
                              y3="0.379323"
                              z3="0.37959"/>
                        <atom elementType="H"
                              id="a30"
                              x3="2.132988"
                              y3="0.914634"
                              z3="-0.136291"/>
                        <atom elementType="N"
                              id="a31"
                              x3="4.212288"
                              y3="0.527933"
                              z3="-0.406908"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.944312"
                              y3="0.683847"
                              z3="0.3140"/>
                        <atom elementType="H"
                              id="a33"
                              x3="4.424699"
                              y3="-0.301061"
                              z3="-0.959644"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.2545"
                              y3="1.080765"
                              z3="1.702323"/>
                        <atom elementType="O"
                              id="a35"
                              x3="4.397312"
                              y3="1.296316"
                              z3="2.021088"/>
                        <atom elementType="O"
                              id="a36"
                              x3="2.169817"
                              y3="1.44916"
                              z3="2.346309"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.405586"
                              y3="1.787146"
                              z3="3.222591"/>
                        <atom elementType="H"
                              id="a38"
                              x3="4.199047"
                              y3="1.339189"
                              z3="-1.023894"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 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="-2.282424"
                              y3="-0.526885"
                              z3="1.800768"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.777463"
                              y3="-1.387654"
                              z3="1.631441"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.744146"
                              y3="0.698532"
                              z3="1.157363"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-3.698658"
                              y3="0.506486"
                              z3="0.67624"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.744962"
                              y3="1.137272"
                              z3="0.079285"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-1.973828"
                              y3="1.102113"
                              z3="-1.093135"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.270666"
                              y3="-0.525464"
                              z3="2.681321"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.791881"
                              y3="-1.901659"
                              z3="3.180377"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.690414"
                              y3="0.502011"
                              z3="3.021244"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.587875"
                              y3="-1.823227"
                              z3="3.611158"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.860994"
                              y3="-2.606332"
                              z3="2.348401"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.663154"
                              y3="-2.430958"
                              z3="4.326289"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.769762"
                              y3="-1.693455"
                              z3="4.594932"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.157904"
                              y3="-3.268438"
                              z3="4.805522"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.802887"
                              y3="-1.65369"
                              z3="5.080188"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-0.545155"
                              y3="1.53402"
                              z3="0.553987"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.544132"
                              y3="1.463565"
                              z3="1.530565"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-2.864777"
                              y3="1.484917"
                              z3="1.905447"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-3.317123"
                              y3="-2.9473"
                              z3="3.809406"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-2.960325"
                              y3="-4.14059"
                              z3="3.319302"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.628414"
                              y3="-1.472651"
                              z3="2.807259"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.737447"
                              y3="-1.232015"
                              z3="3.248981"/>
                        <atom elementType="C"
                              id="a23"
                              x3="1.353662"
                              y3="-1.431447"
                              z3="1.308842"/>
                        <atom elementType="H"
                              id="a24"
                              x3="0.976557"
                              y3="-2.407603"
                              z3="0.995599"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.570026"
                              y3="-0.705681"
                              z3="1.08941"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.606249"
                              y3="-1.10267"
                              z3="0.503637"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.465051"
                              y3="-1.468025"
                              z3="-0.517833"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.4690"
                              y3="-1.608259"
                              z3="0.944422"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.901992"
                              y3="0.398106"
                              z3="0.400699"/>
                        <atom elementType="H"
                              id="a30"
                              x3="2.0710"
                              y3="0.930326"
                              z3="-0.064647"/>
                        <atom elementType="N"
                              id="a31"
                              x3="4.140316"
                              y3="0.578585"
                              z3="-0.444968"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.910754"
                              y3="0.70391"
                              z3="0.239853"/>
                        <atom elementType="H"
                              id="a33"
                              x3="4.320534"
                              y3="-0.226971"
                              z3="-1.042078"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.28551"
                              y3="1.071057"
                              z3="1.722045"/>
                        <atom elementType="O"
                              id="a35"
                              x3="4.443741"
                              y3="1.257651"
                              z3="2.001289"/>
                        <atom elementType="O"
                              id="a36"
                              x3="2.234241"
                              y3="1.446757"
                              z3="2.415009"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.511656"
                              y3="1.760376"
                              z3="3.28819"/>
                        <atom elementType="H"
                              id="a38"
                              x3="4.095042"
                              y3="1.414397"
                              z3="-1.026783"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 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="-2.219582"
                              y3="-0.531861"
                              z3="1.759144"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.701318"
                              y3="-1.393193"
                              z3="1.557774"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.64135"
                              y3="0.690141"
                              z3="1.082703"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-3.560226"
                              y3="0.494896"
                              z3="0.537934"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.566621"
                              y3="1.119014"
                              z3="0.075647"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-1.70717"
                              y3="1.079483"
                              z3="-1.11027"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.265383"
                              y3="-0.527897"
                              z3="2.703088"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.800145"
                              y3="-1.907654"
                              z3="3.201188"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.724742"
                              y3="0.504717"
                              z3="3.087962"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.584357"
                              y3="-1.856355"
                              z3="3.622998"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.886196"
                              y3="-2.616873"
                              z3="2.375017"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.679601"
                              y3="-2.407225"
                              z3="4.35532"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.773521"
                              y3="-1.738001"
                              z3="4.606882"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.192984"
                              y3="-3.251288"
                              z3="4.841932"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.801043"
                              y3="-1.618679"
                              z3="5.100442"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-0.400101"
                              y3="1.50532"
                              z3="0.636655"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.477767"
                              y3="1.444109"
                              z3="1.610617"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-2.812879"
                              y3="1.480058"
                              z3="1.816742"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-3.343219"
                              y3="-2.892667"
                              z3="3.837501"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-3.013837"
                              y3="-4.108098"
                              z3="3.383999"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.629226"
                              y3="-1.518675"
                              z3="2.816633"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.740029"
                              y3="-1.286772"
                              z3="3.25705"/>
                        <atom elementType="C"
                              id="a23"
                              x3="1.348388"
                              y3="-1.478664"
                              z3="1.320373"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.002662"
                              y3="-2.465309"
                              z3="1.003882"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.540293"
                              y3="-0.776175"
                              z3="1.109412"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.575319"
                              y3="-1.094968"
                              z3="0.500164"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.421996"
                              y3="-1.455793"
                              z3="-0.521227"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.465167"
                              y3="-1.571578"
                              z3="0.918831"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.818565"
                              y3="0.41606"
                              z3="0.404915"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.953335"
                              y3="0.928749"
                              z3="-0.017924"/>
                        <atom elementType="N"
                              id="a31"
                              x3="4.015356"
                              y3="0.646317"
                              z3="-0.486118"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.810644"
                              y3="0.780913"
                              z3="0.166572"/>
                        <atom elementType="H"
                              id="a33"
                              x3="4.191109"
                              y3="-0.141085"
                              z3="-1.108376"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.239648"
                              y3="1.075283"
                              z3="1.722554"/>
                        <atom elementType="O"
                              id="a35"
                              x3="4.405929"
                              y3="1.274035"
                              z3="1.959665"/>
                        <atom elementType="O"
                              id="a36"
                              x3="2.21613"
                              y3="1.416983"
                              z3="2.47046"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.527965"
                              y3="1.719237"
                              z3="3.335942"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.922457"
                              y3="1.492606"
                              z3="-1.047055"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 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="-2.158036"
                              y3="-0.553294"
                              z3="1.697705"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.623836"
                              y3="-1.415934"
                              z3="1.469207"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.57105"
                              y3="0.673158"
                              z3="1.024042"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-3.458643"
                              y3="0.4719"
                              z3="0.431657"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.455728"
                              y3="1.13637"
                              z3="0.078945"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-1.530772"
                              y3="1.104265"
                              z3="-1.113548"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.256801"
                              y3="-0.543652"
                              z3="2.693096"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.800842"
                              y3="-1.918416"
                              z3="3.209934"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.756264"
                              y3="0.494739"
                              z3="3.114425"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.585333"
                              y3="-1.870933"
                              z3="3.62747"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.899504"
                              y3="-2.645885"
                              z3="2.40114"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.681995"
                              y3="-2.378162"
                              z3="4.378748"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.778113"
                              y3="-1.757382"
                              z3="4.611112"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.216071"
                              y3="-3.229682"
                              z3="4.872553"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.7732"
                              y3="-1.575601"
                              z3="5.113093"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-0.328956"
                              y3="1.542639"
                              z3="0.702572"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.445313"
                              y3="1.457432"
                              z3="1.671651"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-2.792613"
                              y3="1.446377"
                              z3="1.762367"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-3.362254"
                              y3="-2.819838"
                              z3="3.87572"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-3.079507"
                              y3="-4.063802"
                              z3="3.471129"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.633303"
                              y3="-1.551686"
                              z3="2.818034"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.746274"
                              y3="-1.327084"
                              z3="3.256041"/>
                        <atom elementType="C"
                              id="a23"
                              x3="1.352015"
                              y3="-1.525136"
                              z3="1.321447"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.045338"
                              y3="-2.526796"
                              z3="1.010811"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.517129"
                              y3="-0.857589"
                              z3="1.104129"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.561705"
                              y3="-1.096636"
                              z3="0.498255"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.410607"
                              y3="-1.452719"
                              z3="-0.525254"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.4679"
                              y3="-1.552112"
                              z3="0.90478"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.758841"
                              y3="0.422451"
                              z3="0.41587"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.867113"
                              y3="0.917449"
                              z3="0.028996"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.920007"
                              y3="0.697382"
                              z3="-0.509137"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.739414"
                              y3="0.812932"
                              z3="0.115218"/>
                        <atom elementType="H"
                              id="a33"
                              x3="4.075482"
                              y3="-0.061422"
                              z3="-1.171005"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.207326"
                              y3="1.068743"
                              z3="1.730453"/>
                        <atom elementType="O"
                              id="a35"
                              x3="4.377619"
                              y3="1.273252"
                              z3="1.941001"/>
                        <atom elementType="O"
                              id="a36"
                              x3="2.201429"
                              y3="1.388926"
                              z3="2.512171"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.535274"
                              y3="1.678883"
                              z3="3.373673"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.799099"
                              y3="1.565973"
                              z3="-1.029473"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 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="-2.118357"
                              y3="-0.563574"
                              z3="1.657252"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.566519"
                              y3="-1.42918"
                              z3="1.407697"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.54243"
                              y3="0.666452"
                              z3="0.997405"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-3.41018"
                              y3="0.457476"
                              z3="0.378793"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.414804"
                              y3="1.171033"
                              z3="0.090589"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-1.458507"
                              y3="1.158728"
                              z3="-1.104571"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.253613"
                              y3="-0.550311"
                              z3="2.685175"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.797322"
                              y3="-1.920191"
                              z3="3.210931"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.786687"
                              y3="0.490852"
                              z3="3.136715"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.593713"
                              y3="-1.871743"
                              z3="3.612133"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.915272"
                              y3="-2.66236"
                              z3="2.41785"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.66287"
                              y3="-2.350241"
                              z3="4.401835"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.796421"
                              y3="-1.760005"
                              z3="4.593949"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.208068"
                              y3="-3.209782"
                              z3="4.892088"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.717579"
                              y3="-1.539346"
                              z3="5.130642"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-0.312077"
                              y3="1.588097"
                              z3="0.745989"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.435638"
                              y3="1.475913"
                              z3="1.712007"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-2.799199"
                              y3="1.419962"
                              z3="1.74467"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-3.363152"
                              y3="-2.750111"
                              z3="3.933104"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-3.126935"
                              y3="-4.01319"
                              z3="3.559584"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.640418"
                              y3="-1.574811"
                              z3="2.794458"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.757595"
                              y3="-1.358556"
                              z3="3.226422"/>
                        <atom elementType="C"
                              id="a23"
                              x3="1.359816"
                              y3="-1.569701"
                              z3="1.296773"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.098497"
                              y3="-2.588511"
                              z3="0.999076"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.497315"
                              y3="-0.944753"
                              z3="1.06395"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.559762"
                              y3="-1.107142"
                              z3="0.477422"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.417212"
                              y3="-1.454445"
                              z3="-0.550249"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.471457"
                              y3="-1.554936"
                              z3="0.879825"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.734285"
                              y3="0.415886"
                              z3="0.413821"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.83933"
                              y3="0.902609"
                              z3="0.024824"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.899188"
                              y3="0.720765"
                              z3="-0.497055"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.713482"
                              y3="0.836071"
                              z3="0.133335"/>
                        <atom elementType="H"
                              id="a33"
                              x3="4.068261"
                              y3="-0.024351"
                              z3="-1.170935"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.156105"
                              y3="1.058099"
                              z3="1.738155"/>
                        <atom elementType="O"
                              id="a35"
                              x3="4.318199"
                              y3="1.289961"
                              z3="1.963013"/>
                        <atom elementType="O"
                              id="a36"
                              x3="2.133805"
                              y3="1.344099"
                              z3="2.513975"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.452273"
                              y3="1.633729"
                              z3="3.381471"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.77001"
                              y3="1.596615"
                              z3="-1.003088"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 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="-2.071222"
                              y3="-0.585795"
                              z3="1.609113"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.499876"
                              y3="-1.454811"
                              z3="1.339754"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.481844"
                              y3="0.64226"
                              z3="0.937312"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-3.323503"
                              y3="0.426832"
                              z3="0.285638"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.325166"
                              y3="1.156172"
                              z3="0.074497"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-1.312018"
                              y3="1.118173"
                              z3="-1.121739"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.245256"
                              y3="-0.567411"
                              z3="2.669955"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.801853"
                              y3="-1.931945"
                              z3="3.218335"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.800834"
                              y3="0.474436"
                              z3="3.140426"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.593633"
                              y3="-1.885033"
                              z3="3.606643"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.939614"
                              y3="-2.691808"
                              z3="2.444715"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.65497"
                              y3="-2.319014"
                              z3="4.430755"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.806319"
                              y3="-1.790261"
                              z3="4.587974"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.221314"
                              y3="-3.189735"
                              z3="4.920633"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.663599"
                              y3="-1.497982"
                              z3="5.150141"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-0.261528"
                              y3="1.60931"
                              z3="0.76681"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.406638"
                              y3="1.493324"
                              z3="1.73012"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-2.773052"
                              y3="1.390936"
                              z3="1.676714"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-3.377829"
                              y3="-2.657014"
                              z3="3.999569"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-3.201067"
                              y3="-3.934807"
                              z3="3.644206"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.639494"
                              y3="-1.606398"
                              z3="2.783252"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.763034"
                              y3="-1.410722"
                              z3="3.20854"/>
                        <atom elementType="C"
                              id="a23"
                              x3="1.354344"
                              y3="-1.599417"
                              z3="1.285759"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.130601"
                              y3="-2.62751"
                              z3="0.98773"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.469452"
                              y3="-1.010042"
                              z3="1.049929"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.541223"
                              y3="-1.097939"
                              z3="0.47052"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.400012"
                              y3="-1.4252"
                              z3="-0.564026"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.462456"
                              y3="-1.539513"
                              z3="0.857446"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.683183"
                              y3="0.429559"
                              z3="0.440588"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.766486"
                              y3="0.909487"
                              z3="0.096475"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.809776"
                              y3="0.779794"
                              z3="-0.502216"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.651869"
                              y3="0.86053"
                              z3="0.095296"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.945446"
                              y3="0.071511"
                              z3="-1.221703"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.140921"
                              y3="1.043104"
                              z3="1.765729"/>
                        <atom elementType="O"
                              id="a35"
                              x3="4.308114"
                              y3="1.271004"
                              z3="1.964638"/>
                        <atom elementType="O"
                              id="a36"
                              x3="2.138768"
                              y3="1.311517"
                              z3="2.575203"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.483236"
                              y3="1.582025"
                              z3="3.439024"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.660752"
                              y3="1.681491"
                              z3="-0.954725"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 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="-2.067573"
                              y3="-0.594291"
                              z3="1.593575"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.486906"
                              y3="-1.465992"
                              z3="1.318592"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.50071"
                              y3="0.633243"
                              z3="0.935281"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-3.33515"
                              y3="0.407074"
                              z3="0.277971"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.356138"
                              y3="1.188606"
                              z3="0.082843"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-1.342901"
                              y3="1.167295"
                              z3="-1.11443"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.245615"
                              y3="-0.573271"
                              z3="2.657221"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.800276"
                              y3="-1.933931"
                              z3="3.212989"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.806462"
                              y3="0.468972"
                              z3="3.131738"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.598641"
                              y3="-1.881676"
                              z3="3.589436"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.948256"
                              y3="-2.702395"
                              z3="2.44946"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.637067"
                              y3="-2.304531"
                              z3="4.44114"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.818832"
                              y3="-1.793578"
                              z3="4.569738"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.209593"
                              y3="-3.182619"
                              z3="4.923303"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.614846"
                              y3="-1.481921"
                              z3="5.158433"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-0.306565"
                              y3="1.662123"
                              z3="0.77965"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.435932"
                              y3="1.517046"
                              z3="1.741452"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-2.811055"
                              y3="1.365514"
                              z3="1.683502"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-3.375044"
                              y3="-2.608521"
                              z3="4.049002"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-3.232092"
                              y3="-3.887627"
                              z3="3.683448"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.644862"
                              y3="-1.617853"
                              z3="2.763429"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.770868"
                              y3="-1.432941"
                              z3="3.187994"/>
                        <atom elementType="C"
                              id="a23"
                              x3="1.366699"
                              y3="-1.615992"
                              z3="1.264277"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.16269"
                              y3="-2.649509"
                              z3="0.970286"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.472789"
                              y3="-1.044702"
                              z3="1.018108"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.560585"
                              y3="-1.107872"
                              z3="0.462468"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.437564"
                              y3="-1.433983"
                              z3="-0.574748"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.477459"
                              y3="-1.546835"
                              z3="0.862348"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.693622"
                              y3="0.419843"
                              z3="0.438837"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.780905"
                              y3="0.896942"
                              z3="0.08175"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.831568"
                              y3="0.779752"
                              z3="-0.486748"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.666528"
                              y3="0.857755"
                              z3="0.120618"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.977105"
                              y3="0.077404"
                              z3="-1.21011"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.126262"
                              y3="1.033653"
                              z3="1.771902"/>
                        <atom elementType="O"
                              id="a35"
                              x3="4.286998"
                              y3="1.273801"
                              z3="1.990482"/>
                        <atom elementType="O"
                              id="a36"
                              x3="2.106345"
                              y3="1.288839"
                              z3="2.564876"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.43391"
                              y3="1.566704"
                              z3="3.432993"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.685884"
                              y3="1.684581"
                              z3="-0.934081"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 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="-2.062836"
                              y3="-0.590411"
                              z3="1.598734"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.479105"
                              y3="-1.461871"
                              z3="1.318139"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.482569"
                              y3="0.636909"
                              z3="0.931504"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-3.312759"
                              y3="0.413358"
                              z3="0.26799"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.325359"
                              y3="1.1784"
                              z3="0.086843"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-1.29748"
                              y3="1.145691"
                              z3="-1.109792"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.24537"
                              y3="-0.571716"
                              z3="2.665936"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.801522"
                              y3="-1.934564"
                              z3="3.217711"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.807715"
                              y3="0.469721"
                              z3="3.143498"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.59872"
                              y3="-1.887447"
                              z3="3.591469"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.951113"
                              y3="-2.700059"
                              z3="2.451714"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.638307"
                              y3="-2.30738"
                              z3="4.445468"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.820521"
                              y3="-1.799215"
                              z3="4.57147"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.210687"
                              y3="-3.186046"
                              z3="4.926473"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.616238"
                              y3="-1.485716"
                              z3="5.163863"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-0.281054"
                              y3="1.651146"
                              z3="0.792874"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.426624"
                              y3="1.514627"
                              z3="1.753473"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-2.794083"
                              y3="1.374634"
                              z3="1.673758"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-3.376709"
                              y3="-2.609739"
                              z3="4.054519"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-3.231103"
                              y3="-3.88217"
                              z3="3.667015"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.643607"
                              y3="-1.620541"
                              z3="2.763573"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.769772"
                              y3="-1.432841"
                              z3="3.186164"/>
                        <atom elementType="C"
                              id="a23"
                              x3="1.361619"
                              y3="-1.616806"
                              z3="1.265456"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.155551"
                              y3="-2.64925"
                              z3="0.969684"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.467684"
                              y3="-1.043161"
                              z3="1.024063"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.551304"
                              y3="-1.106498"
                              z3="0.458491"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.423667"
                              y3="-1.433237"
                              z3="-0.577875"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.470881"
                              y3="-1.543462"
                              z3="0.854541"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.683086"
                              y3="0.421503"
                              z3="0.434097"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.770001"
                              y3="0.897337"
                              z3="0.075798"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.821086"
                              y3="0.78373"
                              z3="-0.490153"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.651472"
                              y3="0.881097"
                              z3="0.121156"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.980787"
                              y3="0.072472"
                              z3="-1.201764"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.11208"
                              y3="1.037661"
                              z3="1.767559"/>
                        <atom elementType="O"
                              id="a35"
                              x3="4.27097"
                              y3="1.289389"
                              z3="1.983933"/>
                        <atom elementType="O"
                              id="a36"
                              x3="2.092065"
                              y3="1.281753"
                              z3="2.563048"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.417931"
                              y3="1.562397"
                              z3="3.430886"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.665761"
                              y3="1.679414"
                              z3="-0.952287"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 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="-2.055559"
                              y3="-0.59937"
                              z3="1.589151"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.463739"
                              y3="-1.473298"
                              z3="1.304946"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.472925"
                              y3="0.624328"
                              z3="0.914233"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-3.295071"
                              y3="0.395911"
                              z3="0.242411"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.307095"
                              y3="1.164579"
                              z3="0.080782"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-1.258903"
                              y3="1.115481"
                              z3="-1.114781"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.247356"
                              y3="-0.575393"
                              z3="2.663416"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.80492"
                              y3="-1.936543"
                              z3="3.219963"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.81797"
                              y3="0.468478"
                              z3="3.142927"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.59679"
                              y3="-1.89273"
                              z3="3.589402"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.95981"
                              y3="-2.70595"
                              z3="2.458845"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.638159"
                              y3="-2.298146"
                              z3="4.453634"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.822019"
                              y3="-1.814463"
                              z3="4.569429"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.213188"
                              y3="-3.176385"
                              z3="4.937855"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.607811"
                              y3="-1.472149"
                              z3="5.166776"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-0.278227"
                              y3="1.654849"
                              z3="0.797071"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.434759"
                              y3="1.520063"
                              z3="1.75614"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-2.794637"
                              y3="1.363119"
                              z3="1.650958"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-3.380244"
                              y3="-2.591599"
                              z3="4.074049"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-3.242751"
                              y3="-3.863285"
                              z3="3.680935"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.641678"
                              y3="-1.627931"
                              z3="2.76083"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.769613"
                              y3="-1.448555"
                              z3="3.182292"/>
                        <atom elementType="C"
                              id="a23"
                              x3="1.355979"
                              y3="-1.613652"
                              z3="1.263745"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.145955"
                              y3="-2.643114"
                              z3="0.960548"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.463035"
                              y3="-1.035612"
                              z3="1.029575"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.542695"
                              y3="-1.098721"
                              z3="0.455429"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.408586"
                              y3="-1.41768"
                              z3="-0.582552"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.463854"
                              y3="-1.539764"
                              z3="0.843108"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.676276"
                              y3="0.429514"
                              z3="0.441841"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.759829"
                              y3="0.909448"
                              z3="0.097768"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.804306"
                              y3="0.798201"
                              z3="-0.491955"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.641778"
                              y3="0.88811"
                              z3="0.110747"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.954176"
                              y3="0.093745"
                              z3="-1.212401"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.121967"
                              y3="1.032686"
                              z3="1.776005"/>
                        <atom elementType="O"
                              id="a35"
                              x3="4.284409"
                              y3="1.277896"
                              z3="1.981314"/>
                        <atom elementType="O"
                              id="a36"
                              x3="2.112761"
                              y3="1.273297"
                              z3="2.585793"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.449942"
                              y3="1.544999"
                              z3="3.45216"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.645408"
                              y3="1.698744"
                              z3="-0.94336"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 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="-2.044046"
                              y3="-0.609524"
                              z3="1.575879"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.43762"
                              y3="-1.486098"
                              z3="1.280047"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.457739"
                              y3="0.612351"
                              z3="0.895497"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-3.265146"
                              y3="0.378914"
                              z3="0.207701"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.2791"
                              y3="1.161008"
                              z3="0.085793"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-1.198914"
                              y3="1.09781"
                              z3="-1.107775"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.250282"
                              y3="-0.582014"
                              z3="2.66091"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.807832"
                              y3="-1.940634"
                              z3="3.223182"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.83356"
                              y3="0.463859"
                              z3="3.147032"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.595872"
                              y3="-1.897675"
                              z3="3.586256"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.968664"
                              y3="-2.715105"
                              z3="2.468294"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.634844"
                              y3="-2.289432"
                              z3="4.464428"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.82535"
                              y3="-1.82753"
                              z3="4.565891"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.215247"
                              y3="-3.170145"
                              z3="4.948955"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.589727"
                              y3="-1.460479"
                              z3="5.17335"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-0.27659"
                              y3="1.674774"
                              z3="0.821367"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.447851"
                              y3="1.534612"
                              z3="1.777312"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-2.798991"
                              y3="1.347146"
                              z3="1.627301"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-3.383015"
                              y3="-2.563691"
                              z3="4.100894"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-3.261709"
                              y3="-3.833502"
                              z3="3.696384"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.640301"
                              y3="-1.636881"
                              z3="2.755899"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.77007"
                              y3="-1.465597"
                              z3="3.175796"/>
                        <atom elementType="C"
                              id="a23"
                              x3="1.352334"
                              y3="-1.615702"
                              z3="1.259414"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.143229"
                              y3="-2.644087"
                              z3="0.95188"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.458134"
                              y3="-1.038341"
                              z3="1.029097"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.536688"
                              y3="-1.095237"
                              z3="0.45127"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.400714"
                              y3="-1.409631"
                              z3="-0.587877"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.459712"
                              y3="-1.53591"
                              z3="0.834781"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.665417"
                              y3="0.433453"
                              z3="0.444608"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.74546"
                              y3="0.912705"
                              z3="0.109366"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.785763"
                              y3="0.810455"
                              z3="-0.495073"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.62785"
                              y3="0.896701"
                              z3="0.101549"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.930132"
                              y3="0.11228"
                              z3="-1.222694"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.119467"
                              y3="1.029192"
                              z3="1.779337"/>
                        <atom elementType="O"
                              id="a35"
                              x3="4.283058"
                              y3="1.274631"
                              z3="1.978051"/>
                        <atom elementType="O"
                              id="a36"
                              x3="2.116221"
                              y3="1.262414"
                              z3="2.59879"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.460779"
                              y3="1.529413"
                              z3="3.463727"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.622258"
                              y3="1.714608"
                              z3="-0.937591"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 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="-2.008856"
                              y3="-0.637943"
                              z3="1.538146"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.356996"
                              y3="-1.52163"
                              z3="1.209783"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.407774"
                              y3="0.578264"
                              z3="0.839591"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-3.167928"
                              y3="0.330909"
                              z3="0.104407"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.190614"
                              y3="1.147586"
                              z3="0.104319"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-1.007379"
                              y3="1.035592"
                              z3="-1.075485"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.260411"
                              y3="-0.599516"
                              z3="2.655031"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.816116"
                              y3="-1.950436"
                              z3="3.232646"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.884705"
                              y3="0.452066"
                              z3="3.161125"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.593346"
                              y3="-1.909187"
                              z3="3.576176"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.994415"
                              y3="-2.739177"
                              z3="2.496189"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.623402"
                              y3="-2.263802"
                              z3="4.495476"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.835954"
                              y3="-1.863497"
                              z3="4.554022"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.219067"
                              y3="-3.151862"
                              z3="4.979857"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.535367"
                              y3="-1.427998"
                              z3="5.192219"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-0.274281"
                              y3="1.734331"
                              z3="0.891893"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.489248"
                              y3="1.582261"
                              z3="1.837455"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-2.806577"
                              y3="1.302059"
                              z3="1.552647"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-3.387383"
                              y3="-2.481869"
                              z3="4.178813"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-3.314633"
                              y3="-3.746033"
                              z3="3.745547"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.635545"
                              y3="-1.662439"
                              z3="2.739183"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.771029"
                              y3="-1.515136"
                              z3="3.15283"/>
                        <atom elementType="C"
                              id="a23"
                              x3="1.339283"
                              y3="-1.623073"
                              z3="1.244902"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.135045"
                              y3="-2.649161"
                              z3="0.926276"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.440095"
                              y3="-1.049995"
                              z3="1.025664"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.515156"
                              y3="-1.085199"
                              z3="0.436119"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.372001"
                              y3="-1.3842"
                              z3="-0.606599"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.443695"
                              y3="-1.526338"
                              z3="0.805236"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.631737"
                              y3="0.444357"
                              z3="0.45292"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.702529"
                              y3="0.922776"
                              z3="0.143857"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.72968"
                              y3="0.847222"
                              z3="-0.502156"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.583974"
                              y3="0.926712"
                              z3="0.077426"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.861293"
                              y3="0.165809"
                              z3="-1.247816"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.108653"
                              y3="1.017291"
                              z3="1.789667"/>
                        <atom elementType="O"
                              id="a35"
                              x3="4.274669"
                              y3="1.266259"
                              z3="1.969744"/>
                        <atom elementType="O"
                              id="a36"
                              x3="2.122204"
                              y3="1.225694"
                              z3="2.636207"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.486481"
                              y3="1.478917"
                              z3="3.497236"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.550716"
                              y3="1.759497"
                              z3="-0.921527"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 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="-1.967285"
                              y3="-0.668606"
                              z3="1.498179"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.266872"
                              y3="-1.557681"
                              z3="1.139499"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.355402"
                              y3="0.542752"
                              z3="0.785909"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-3.067997"
                              y3="0.282897"
                              z3="0.008583"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.107837"
                              y3="1.135979"
                              z3="0.123944"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-0.826178"
                              y3="0.984513"
                              z3="-1.032972"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.266784"
                              y3="-0.619639"
                              z3="2.645472"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.822574"
                              y3="-1.96186"
                              z3="3.241057"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.933928"
                              y3="0.437294"
                              z3="3.169553"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.592652"
                              y3="-1.923278"
                              z3="3.563365"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.020323"
                              y3="-2.766528"
                              z3="2.526545"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.607884"
                              y3="-2.233872"
                              z3="4.52646"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.849141"
                              y3="-1.903616"
                              z3="4.538451"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.222282"
                              y3="-3.129655"
                              z3="5.012229"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.471109"
                              y3="-1.391893"
                              z3="5.207771"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-0.278542"
                              y3="1.787462"
                              z3="0.95269"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.530146"
                              y3="1.623341"
                              z3="1.887558"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-2.808669"
                              y3="1.25233"
                              z3="1.480082"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-3.385812"
                              y3="-2.386427"
                              z3="4.260765"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-3.370315"
                              y3="-3.643989"
                              z3="3.802739"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.630828"
                              y3="-1.689658"
                              z3="2.718374"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.772125"
                              y3="-1.566278"
                              z3="3.124032"/>
                        <atom elementType="C"
                              id="a23"
                              x3="1.324843"
                              y3="-1.631521"
                              z3="1.226783"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.125959"
                              y3="-2.655127"
                              z3="0.896646"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.420318"
                              y3="-1.06348"
                              z3="1.018879"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.491912"
                              y3="-1.075249"
                              z3="0.418147"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.341636"
                              y3="-1.356961"
                              z3="-0.62836"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.425555"
                              y3="-1.517879"
                              z3="0.771998"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.597433"
                              y3="0.454626"
                              z3="0.461236"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.66097"
                              y3="0.932802"
                              z3="0.175254"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.677454"
                              y3="0.884238"
                              z3="-0.502453"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.539738"
                              y3="0.960984"
                              z3="0.065449"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.802812"
                              y3="0.218212"
                              z3="-1.262886"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.090445"
                              y3="1.004268"
                              z3="1.801906"/>
                        <atom elementType="O"
                              id="a35"
                              x3="4.256921"
                              y3="1.261024"
                              z3="1.968541"/>
                        <atom elementType="O"
                              id="a36"
                              x3="2.117071"
                              y3="1.183419"
                              z3="2.670549"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.496332"
                              y3="1.423674"
                              z3="3.528858"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.483727"
                              y3="1.802494"
                              z3="-0.901806"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 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="-1.99078"
                              y3="-0.639459"
                              z3="1.531727"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.304883"
                              y3="-1.527128"
                              z3="1.179189"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.373183"
                              y3="0.575914"
                              z3="0.825073"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-3.099363"
                              y3="0.323947"
                              z3="0.057484"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.132433"
                              y3="1.167856"
                              z3="0.14857"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-0.890969"
                              y3="1.055948"
                              z3="-1.023742"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.275754"
                              y3="-0.600026"
                              z3="2.671661"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.821008"
                              y3="-1.951667"
                              z3="3.241853"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.933983"
                              y3="0.451896"
                              z3="3.198684"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.589829"
                              y3="-1.906413"
                              z3="3.587189"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.993972"
                              y3="-2.740527"
                              z3="2.503942"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.629343"
                              y3="-2.275804"
                              z3="4.500675"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.831071"
                              y3="-1.872493"
                              z3="4.566003"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.230325"
                              y3="-3.171329"
                              z3="4.975612"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.540341"
                              y3="-1.448037"
                              z3="5.206707"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-0.264883"
                              y3="1.772187"
                              z3="0.971739"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.519331"
                              y3="1.608459"
                              z3="1.903799"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-2.808424"
                              y3="1.292794"
                              z3="1.52347"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-3.393747"
                              y3="-2.481341"
                              z3="4.174165"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-3.322497"
                              y3="-3.734767"
                              z3="3.710422"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.635096"
                              y3="-1.65881"
                              z3="2.751413"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.769502"
                              y3="-1.50721"
                              z3="3.165335"/>
                        <atom elementType="C"
                              id="a23"
                              x3="1.338145"
                              y3="-1.630435"
                              z3="1.257705"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.141464"
                              y3="-2.661001"
                              z3="0.948529"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.434754"
                              y3="-1.066684"
                              z3="1.036479"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.503751"
                              y3="-1.090124"
                              z3="0.434999"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.351163"
                              y3="-1.399641"
                              z3="-0.602965"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.438504"
                              y3="-1.522539"
                              z3="0.799494"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.616424"
                              y3="0.439732"
                              z3="0.435891"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.68624"
                              y3="0.911158"
                              z3="0.120795"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.706608"
                              y3="0.840062"
                              z3="-0.527829"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.5626"
                              y3="0.939322"
                              z3="0.046425"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.844439"
                              y3="0.146553"
                              z3="-1.261172"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.094425"
                              y3="1.029557"
                              z3="1.764761"/>
                        <atom elementType="O"
                              id="a35"
                              x3="4.258988"
                              y3="1.29359"
                              z3="1.933643"/>
                        <atom elementType="O"
                              id="a36"
                              x3="2.114612"
                              y3="1.230927"
                              z3="2.619004"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.482335"
                              y3="1.493077"
                              z3="3.475941"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.513199"
                              y3="1.741566"
                              z3="-0.96364"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 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="-1.995647"
                              y3="-0.652219"
                              z3="1.523179"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.299564"
                              y3="-1.540675"
                              z3="1.165413"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.3882"
                              y3="0.56183"
                              z3="0.818116"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-3.118789"
                              y3="0.30707"
                              z3="0.055856"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.152489"
                              y3="1.151233"
                              z3="0.131013"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-0.909946"
                              y3="1.02228"
                              z3="-1.037977"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.275033"
                              y3="-0.609212"
                              z3="2.658563"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.820936"
                              y3="-1.955875"
                              z3="3.238164"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.931533"
                              y3="0.444926"
                              z3="3.181208"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.592845"
                              y3="-1.913265"
                              z3="3.56846"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.008405"
                              y3="-2.751264"
                              z3="2.510695"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.612462"
                              y3="-2.256643"
                              z3="4.51353"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.842538"
                              y3="-1.88481"
                              z3="4.545215"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.219404"
                              y3="-3.15465"
                              z3="4.988897"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.493445"
                              y3="-1.423832"
                              z3="5.209205"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-0.28919"
                              y3="1.772843"
                              z3="0.946933"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.531039"
                              y3="1.611602"
                              z3="1.88413"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-2.821946"
                              y3="1.27544"
                              z3="1.520597"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-3.386287"
                              y3="-2.4295"
                              z3="4.228712"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-3.349518"
                              y3="-3.681049"
                              z3="3.755788"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.634867"
                              y3="-1.672656"
                              z3="2.728681"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.772227"
                              y3="-1.53618"
                              z3="3.140809"/>
                        <atom elementType="C"
                              id="a23"
                              x3="1.336684"
                              y3="-1.6265"
                              z3="1.235329"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.134081"
                              y3="-2.652149"
                              z3="0.91386"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.436332"
                              y3="-1.055102"
                              z3="1.019879"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.508905"
                              y3="-1.083767"
                              z3="0.42448"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.362297"
                              y3="-1.379806"
                              z3="-0.618488"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.439924"
                              y3="-1.523434"
                              z3="0.7892"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.622324"
                              y3="0.44583"
                              z3="0.445197"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.693498"
                              y3="0.922301"
                              z3="0.132965"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.720042"
                              y3="0.855346"
                              z3="-0.506737"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.571646"
                              y3="0.944361"
                              z3="0.075558"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.860079"
                              y3="0.172642"
                              z3="-1.249669"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.093555"
                              y3="1.017008"
                              z3="1.784649"/>
                        <atom elementType="O"
                              id="a35"
                              x3="4.256856"
                              y3="1.279437"
                              z3="1.964179"/>
                        <atom elementType="O"
                              id="a36"
                              x3="2.107538"
                              y3="1.205801"
                              z3="2.635876"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.471714"
                              y3="1.457338"
                              z3="3.497455"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.533817"
                              y3="1.76441"
                              z3="-0.92989"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 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="-1.987648"
                              y3="-0.64734"
                              z3="1.525147"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.295033"
                              y3="-1.535474"
                              z3="1.16942"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.374245"
                              y3="0.565602"
                              z3="0.815251"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-3.097688"
                              y3="0.309612"
                              z3="0.046647"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.134199"
                              y3="1.156921"
                              z3="0.137749"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-0.887536"
                              y3="1.035875"
                              z3="-1.031078"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.273101"
                              y3="-0.604641"
                              z3="2.664456"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.819636"
                              y3="-1.952847"
                              z3="3.24091"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.933003"
                              y3="0.448879"
                              z3="3.190142"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.5923"
                              y3="-1.907882"
                              z3="3.576839"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.000791"
                              y3="-2.744612"
                              z3="2.508165"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.618783"
                              y3="-2.263889"
                              z3="4.509028"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.839234"
                              y3="-1.87392"
                              z3="4.554095"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.222566"
                              y3="-3.160316"
                              z3="4.984625"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.51382"
                              y3="-1.432637"
                              z3="5.208789"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-0.272655"
                              y3="1.772054"
                              z3="0.960884"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.521811"
                              y3="1.613172"
                              z3="1.896587"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-2.815292"
                              y3="1.280364"
                              z3="1.512226"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-3.38846"
                              y3="-2.452236"
                              z3="4.206067"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-3.336889"
                              y3="-3.706655"
                              z3="3.742365"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.633517"
                              y3="-1.666768"
                              z3="2.736576"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.770638"
                              y3="-1.523837"
                              z3="3.146983"/>
                        <atom elementType="C"
                              id="a23"
                              x3="1.332294"
                              y3="-1.627697"
                              z3="1.243547"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.128697"
                              y3="-2.654365"
                              z3="0.926268"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.431297"
                              y3="-1.056602"
                              z3="1.028166"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.50173"
                              y3="-1.086567"
                              z3="0.427957"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.351927"
                              y3="-1.385663"
                              z3="-0.613718"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.434254"
                              y3="-1.52478"
                              z3="0.79063"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.614079"
                              y3="0.443225"
                              z3="0.443765"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.683438"
                              y3="0.917646"
                              z3="0.133467"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.706784"
                              y3="0.8503"
                              z3="-0.51535"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.559964"
                              y3="0.948352"
                              z3="0.063296"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.848304"
                              y3="0.161387"
                              z3="-1.252256"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.091815"
                              y3="1.01977"
                              z3="1.778708"/>
                        <atom elementType="O"
                              id="a35"
                              x3="4.255794"
                              y3="1.284875"
                              z3="1.950427"/>
                        <atom elementType="O"
                              id="a36"
                              x3="2.11077"
                              y3="1.210043"
                              z3="2.635376"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.480215"
                              y3="1.465645"
                              z3="3.493503"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.514036"
                              y3="1.754115"
                              z3="-0.946628"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 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="-1.990126"
                              y3="-0.64588"
                              z3="1.526702"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.296249"
                              y3="-1.534176"
                              z3="1.17018"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.376438"
                              y3="0.567104"
                              z3="0.816737"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-3.100049"
                              y3="0.310967"
                              z3="0.048309"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.136205"
                              y3="1.157798"
                              z3="0.139057"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-0.889632"
                              y3="1.036564"
                              z3="-1.030055"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.275246"
                              y3="-0.603813"
                              z3="2.666004"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.820177"
                              y3="-1.95249"
                              z3="3.2407"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.935837"
                              y3="0.449404"
                              z3="3.192718"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.59198"
                              y3="-1.907392"
                              z3="3.576801"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.00091"
                              y3="-2.743709"
                              z3="2.507195"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.618394"
                              y3="-2.26554"
                              z3="4.50878"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.838501"
                              y3="-1.87234"
                              z3="4.554153"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.22204"
                              y3="-3.162807"
                              z3="4.982675"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.512827"
                              y3="-1.435431"
                              z3="5.209832"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-0.274171"
                              y3="1.771987"
                              z3="0.961653"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.523074"
                              y3="1.612197"
                              z3="1.897062"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-2.816897"
                              y3="1.282325"
                              z3="1.513563"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-3.388316"
                              y3="-2.452564"
                              z3="4.206459"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-3.337195"
                              y3="-3.705299"
                              z3="3.738158"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.63409"
                              y3="-1.666851"
                              z3="2.737056"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.770896"
                              y3="-1.524062"
                              z3="3.148215"/>
                        <atom elementType="C"
                              id="a23"
                              x3="1.334016"
                              y3="-1.628652"
                              z3="1.243888"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.131476"
                              y3="-2.655781"
                              z3="0.927302"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.432878"
                              y3="-1.058509"
                              z3="1.027535"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.503488"
                              y3="-1.087263"
                              z3="0.428234"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.354156"
                              y3="-1.38743"
                              z3="-0.613161"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.4361"
                              y3="-1.524647"
                              z3="0.791738"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.615562"
                              y3="0.442643"
                              z3="0.442458"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.685268"
                              y3="0.916599"
                              z3="0.130671"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.708939"
                              y3="0.849264"
                              z3="-0.515956"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.561501"
                              y3="0.948477"
                              z3="0.063502"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.851711"
                              y3="0.159574"
                              z3="-1.251887"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.09162"
                              y3="1.021022"
                              z3="1.777211"/>
                        <atom elementType="O"
                              id="a35"
                              x3="4.255337"
                              y3="1.286704"
                              z3="1.949762"/>
                        <atom elementType="O"
                              id="a36"
                              x3="2.109944"
                              y3="1.211548"
                              z3="2.63283"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.478282"
                              y3="1.467132"
                              z3="3.491445"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.515969"
                              y3="1.752438"
                              z3="-0.948497"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 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="-1.988652"
                              y3="-0.646768"
                              z3="1.525241"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.293488"
                              y3="-1.535209"
                              z3="1.1680"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.376169"
                              y3="0.566142"
                              z3="0.815804"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-3.098941"
                              y3="0.309572"
                              z3="0.046733"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.136314"
                              y3="1.159037"
                              z3="0.139354"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-0.889227"
                              y3="1.039554"
                              z3="-1.029828"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.275086"
                              y3="-0.604321"
                              z3="2.66531"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.819958"
                              y3="-1.952595"
                              z3="3.240754"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.936944"
                              y3="0.449097"
                              z3="3.192467"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.5922"
                              y3="-1.907285"
                              z3="3.576691"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.000778"
                              y3="-2.744332"
                              z3="2.507812"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.618075"
                              y3="-2.264683"
                              z3="4.509115"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.838897"
                              y3="-1.872316"
                              z3="4.553994"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.222332"
                              y3="-3.162149"
                              z3="4.983145"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.511528"
                              y3="-1.434425"
                              z3="5.209845"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-0.275137"
                              y3="1.772953"
                              z3="0.963067"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.524326"
                              y3="1.612094"
                              z3="1.898278"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-2.818063"
                              y3="1.280221"
                              z3="1.512897"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-3.388267"
                              y3="-2.450058"
                              z3="4.20754"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-3.3386"
                              y3="-3.702878"
                              z3="3.739306"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.634254"
                              y3="-1.66744"
                              z3="2.736754"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.771208"
                              y3="-1.525202"
                              z3="3.147729"/>
                        <atom elementType="C"
                              id="a23"
                              x3="1.333972"
                              y3="-1.629061"
                              z3="1.243605"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.131473"
                              y3="-2.65615"
                              z3="0.926853"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.432807"
                              y3="-1.058914"
                              z3="1.027396"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.503447"
                              y3="-1.087448"
                              z3="0.428143"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.354313"
                              y3="-1.387353"
                              z3="-0.613358"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.436035"
                              y3="-1.524901"
                              z3="0.791609"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.615232"
                              y3="0.442477"
                              z3="0.442815"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.684704"
                              y3="0.916424"
                              z3="0.131718"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.708137"
                              y3="0.849649"
                              z3="-0.515922"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.560647"
                              y3="0.949858"
                              z3="0.063474"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.8515"
                              y3="0.159732"
                              z3="-1.251521"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.091752"
                              y3="1.020468"
                              z3="1.777561"/>
                        <atom elementType="O"
                              id="a35"
                              x3="4.255433"
                              y3="1.286646"
                              z3="1.949636"/>
                        <atom elementType="O"
                              id="a36"
                              x3="2.110389"
                              y3="1.210241"
                              z3="2.633743"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.479096"
                              y3="1.465996"
                              z3="3.492151"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.514323"
                              y3="1.752437"
                              z3="-0.948884"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 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="-1.990125"
                              y3="-0.645613"
                              z3="1.526942"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.295963"
                              y3="-1.533871"
                              z3="1.170085"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.376612"
                              y3="0.567485"
                              z3="0.817214"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-3.100478"
                              y3="0.311558"
                              z3="0.048964"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.136481"
                              y3="1.158032"
                              z3="0.139249"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-0.890112"
                              y3="1.036686"
                              z3="-1.029845"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.275018"
                              y3="-0.603551"
                              z3="2.666059"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.819764"
                              y3="-1.952106"
                              z3="3.240765"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.935658"
                              y3="0.449695"
                              z3="3.192779"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.592176"
                              y3="-1.9066"
                              z3="3.577344"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.999793"
                              y3="-2.743151"
                              z3="2.506908"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.618669"
                              y3="-2.265846"
                              z3="4.508238"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.838438"
                              y3="-1.870402"
                              z3="4.554713"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.22203"
                              y3="-3.162873"
                              z3="4.982341"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.514214"
                              y3="-1.43572"
                              z3="5.209439"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-0.274129"
                              y3="1.772098"
                              z3="0.961755"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.522607"
                              y3="1.612628"
                              z3="1.897407"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-2.81684"
                              y3="1.28253"
                              z3="1.514367"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-3.388263"
                              y3="-2.453901"
                              z3="4.204711"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-3.336093"
                              y3="-3.706414"
                              z3="3.735928"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.63418"
                              y3="-1.666316"
                              z3="2.737478"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.770968"
                              y3="-1.522997"
                              z3="3.148525"/>
                        <atom elementType="C"
                              id="a23"
                              x3="1.334007"
                              y3="-1.628848"
                              z3="1.244279"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.13139"
                              y3="-2.656062"
                              z3="0.928032"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.432905"
                              y3="-1.05866"
                              z3="1.027706"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.50357"
                              y3="-1.087741"
                              z3="0.428624"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.354404"
                              y3="-1.388147"
                              z3="-0.612737"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.436159"
                              y3="-1.525063"
                              z3="0.79223"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.61534"
                              y3="0.442208"
                              z3="0.442496"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.684869"
                              y3="0.915931"
                              z3="0.130868"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.708493"
                              y3="0.848743"
                              z3="-0.516252"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.561266"
                              y3="0.947489"
                              z3="0.06294"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.850663"
                              y3="0.159399"
                              z3="-1.252614"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.091736"
                              y3="1.02086"
                              z3="1.776999"/>
                        <atom elementType="O"
                              id="a35"
                              x3="4.255495"
                              y3="1.286538"
                              z3="1.949272"/>
                        <atom elementType="O"
                              id="a36"
                              x3="2.110173"
                              y3="1.21159"
                              z3="2.632782"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.478796"
                              y3="1.467269"
                              z3="3.491246"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.515752"
                              y3="1.752252"
                              z3="-0.94821"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 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="-1.992188"
                              y3="-0.643883"
                              z3="1.529233"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.299363"
                              y3="-1.53187"
                              z3="1.17284"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.377325"
                              y3="0.569551"
                              z3="0.819372"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-3.102711"
                              y3="0.314643"
                              z3="0.052216"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.136978"
                              y3="1.157416"
                              z3="0.139499"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-0.891549"
                              y3="1.033649"
                              z3="-1.029534"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.274791"
                              y3="-0.602419"
                              z3="2.666935"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.819474"
                              y3="-1.951457"
                              z3="3.240567"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.933522"
                              y3="0.450547"
                              z3="3.192976"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.592078"
                              y3="-1.905556"
                              z3="3.578453"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.998094"
                              y3="-2.741482"
                              z3="2.505304"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.619593"
                              y3="-2.267744"
                              z3="4.506655"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.837452"
                              y3="-1.866716"
                              z3="4.555949"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.221546"
                              y3="-3.164099"
                              z3="4.980833"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.518198"
                              y3="-1.437854"
                              z3="5.208598"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-0.273284"
                              y3="1.772018"
                              z3="0.960234"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.52052"
                              y3="1.613584"
                              z3="1.896329"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-2.815266"
                              y3="1.285734"
                              z3="1.516785"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-3.388285"
                              y3="-2.459885"
                              z3="4.200289"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-3.332339"
                              y3="-3.712066"
                              z3="3.731055"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.634151"
                              y3="-1.664688"
                              z3="2.738825"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.770624"
                              y3="-1.519565"
                              z3="3.150079"/>
                        <atom elementType="C"
                              id="a23"
                              x3="1.334284"
                              y3="-1.628926"
                              z3="1.245509"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.131846"
                              y3="-2.656475"
                              z3="0.930262"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.433117"
                              y3="-1.059036"
                              z3="1.028202"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.503877"
                              y3="-1.088404"
                              z3="0.4295"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.354751"
                              y3="-1.38971"
                              z3="-0.61161"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.436488"
                              y3="-1.525365"
                              z3="0.793477"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.61554"
                              y3="0.441563"
                              z3="0.442034"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.685145"
                              y3="0.914911"
                              z3="0.129616"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.708901"
                              y3="0.847146"
                              z3="-0.516859"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.56237"
                              y3="0.943127"
                              z3="0.061638"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.848744"
                              y3="0.158829"
                              z3="-1.25463"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.091749"
                              y3="1.02143"
                              z3="1.77606"/>
                        <atom elementType="O"
                              id="a35"
                              x3="4.255667"
                              y3="1.286134"
                              z3="1.948619"/>
                        <atom elementType="O"
                              id="a36"
                              x3="2.109885"
                              y3="1.214178"
                              z3="2.631081"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.478361"
                              y3="1.469919"
                              z3="3.48959"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.517928"
                              y3="1.75193"
                              z3="-0.946955"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 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="-1.993267"
                              y3="-0.642815"
                              z3="1.530449"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.301103"
                              y3="-1.530625"
                              z3="1.174187"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.377721"
                              y3="0.570877"
                              z3="0.820692"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-3.104081"
                              y3="0.316634"
                              z3="0.054233"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.137298"
                              y3="1.157224"
                              z3="0.139647"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-0.892398"
                              y3="1.031909"
                              z3="-1.029331"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.274415"
                              y3="-0.601747"
                              z3="2.66723"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.81923"
                              y3="-1.95105"
                              z3="3.240412"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.931797"
                              y3="0.451054"
                              z3="3.192746"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.592071"
                              y3="-1.904982"
                              z3="3.579156"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.996951"
                              y3="-2.740531"
                              z3="2.504367"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.620145"
                              y3="-2.26879"
                              z3="4.50564"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.836853"
                              y3="-1.864107"
                              z3="4.556719"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.221237"
                              y3="-3.1647"
                              z3="4.979934"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.520584"
                              y3="-1.43901"
                              z3="5.207986"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-0.272918"
                              y3="1.772341"
                              z3="0.959304"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.519352"
                              y3="1.614386"
                              z3="1.89567"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-2.814251"
                              y3="1.287637"
                              z3="1.518385"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-3.388284"
                              y3="-2.463416"
                              z3="4.197638"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-3.330075"
                              y3="-3.715393"
                              z3="3.728134"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.634156"
                              y3="-1.663737"
                              z3="2.739648"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.770422"
                              y3="-1.517363"
                              z3="3.151022"/>
                        <atom elementType="C"
                              id="a23"
                              x3="1.334527"
                              y3="-1.629259"
                              z3="1.246235"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.13248"
                              y3="-2.657105"
                              z3="0.931709"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.433206"
                              y3="-1.059822"
                              z3="1.028291"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.5041"
                              y3="-1.088945"
                              z3="0.430056"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.355087"
                              y3="-1.390796"
                              z3="-0.610916"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.436754"
                              y3="-1.525601"
                              z3="0.79428"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.615506"
                              y3="0.441044"
                              z3="0.441874"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.685082"
                              y3="0.914112"
                              z3="0.129107"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.708862"
                              y3="0.846264"
                              z3="-0.517167"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.562866"
                              y3="0.940356"
                              z3="0.060761"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.847125"
                              y3="0.15876"
                              z3="-1.255995"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.09167"
                              y3="1.021574"
                              z3="1.775619"/>
                        <atom elementType="O"
                              id="a35"
                              x3="4.255695"
                              y3="1.285635"
                              z3="1.948326"/>
                        <atom elementType="O"
                              id="a36"
                              x3="2.109622"
                              y3="1.215652"
                              z3="2.630164"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.478021"
                              y3="1.471504"
                              z3="3.488675"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.518937"
                              y3="1.751941"
                              z3="-0.94586"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 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="-1.993762"
                              y3="-0.642192"
                              z3="1.531061"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.301964"
                              y3="-1.529903"
                              z3="1.174864"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.377876"
                              y3="0.57165"
                              z3="0.821393"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-3.104765"
                              y3="0.317765"
                              z3="0.055314"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.13746"
                              y3="1.157281"
                              z3="0.139722"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-0.892871"
                              y3="1.031215"
                              z3="-1.029244"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.274079"
                              y3="-0.601377"
                              z3="2.667315"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.8191"
                              y3="-1.950857"
                              z3="3.240277"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.930608"
                              y3="0.451312"
                              z3="3.192514"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.592067"
                              y3="-1.904818"
                              z3="3.579525"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.996362"
                              y3="-2.740052"
                              z3="2.503827"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.620468"
                              y3="-2.26929"
                              z3="4.50505"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.836463"
                              y3="-1.86251"
                              z3="4.557126"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.22109"
                              y3="-3.164932"
                              z3="4.979452"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.521881"
                              y3="-1.43954"
                              z3="5.207576"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-0.272756"
                              y3="1.772723"
                              z3="0.958796"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.518702"
                              y3="1.614854"
                              z3="1.895294"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-2.813656"
                              y3="1.288694"
                              z3="1.519257"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-3.388307"
                              y3="-2.465301"
                              z3="4.196198"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-3.328863"
                              y3="-3.717209"
                              z3="3.726668"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.634171"
                              y3="-1.663289"
                              z3="2.740111"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.770288"
                              y3="-1.516077"
                              z3="3.151585"/>
                        <atom elementType="C"
                              id="a23"
                              x3="1.334765"
                              y3="-1.629696"
                              z3="1.246624"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.133204"
                              y3="-2.657784"
                              z3="0.932577"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.433232"
                              y3="-1.060747"
                              z3="1.028208"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.504256"
                              y3="-1.089307"
                              z3="0.430371"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.355322"
                              y3="-1.391439"
                              z3="-0.610531"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.436986"
                              y3="-1.525708"
                              z3="0.794702"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.615386"
                              y3="0.440701"
                              z3="0.441858"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.684907"
                              y3="0.913565"
                              z3="0.128949"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.708656"
                              y3="0.845843"
                              z3="-0.51731"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.5630"
                              y3="0.938861"
                              z3="0.060235"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.846012"
                              y3="0.158853"
                              z3="-1.256786"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.091568"
                              y3="1.021593"
                              z3="1.775439"/>
                        <atom elementType="O"
                              id="a35"
                              x3="4.25567"
                              y3="1.285241"
                              z3="1.948192"/>
                        <atom elementType="O"
                              id="a36"
                              x3="2.109457"
                              y3="1.216503"
                              z3="2.629737"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.477853"
                              y3="1.472442"
                              z3="3.488223"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.519241"
                              y3="1.752038"
                              z3="-0.945143"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 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="-1.993919"
                              y3="-0.641918"
                              z3="1.53128"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.30233"
                              y3="-1.529581"
                              z3="1.175143"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.377944"
                              y3="0.571995"
                              z3="0.821691"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-3.105074"
                              y3="0.318258"
                              z3="0.055792"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-1.137567"
                              y3="1.157368"
                              z3="0.139723"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-0.893177"
                              y3="1.031071"
                              z3="-1.029259"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.273876"
                              y3="-0.601223"
                              z3="2.667304"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.819041"
                              y3="-1.950779"
                              z3="3.240213"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.929994"
                              y3="0.451417"
                              z3="3.192345"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.592074"
                              y3="-1.904823"
                              z3="3.579675"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.996133"
                              y3="-2.739859"
                              z3="2.503606"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.620625"
                              y3="-2.269465"
                              z3="4.504788"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.836286"
                              y3="-1.861763"
                              z3="4.55729"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.22109"
                              y3="-3.16501"
                              z3="4.97924"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.52242"
                              y3="-1.439731"
                              z3="5.20739"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-0.272689"
                              y3="1.772891"
                              z3="0.958557"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-0.518412"
                              y3="1.61502"
                              z3="1.895113"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-2.813403"
                              y3="1.289134"
                              z3="1.519656"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-3.388343"
                              y3="-2.465988"
                              z3="4.195561"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-3.32843"
                              y3="-3.717883"
                              z3="3.726057"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.63419"
                              y3="-1.663125"
                              z3="2.740314"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.770219"
                              y3="-1.51546"
                              z3="3.15186"/>
                        <atom elementType="C"
                              id="a23"
                              x3="1.334945"
                              y3="-1.630025"
                              z3="1.24678"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.133766"
                              y3="-2.658263"
                              z3="0.932982"/>
                        <atom elementType="H"
                              id="a25"
                              x3="0.433248"
                              y3="-1.061435"
                              z3="1.028071"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.504368"
                              y3="-1.089488"
                              z3="0.430523"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.355489"
                              y3="-1.391727"
                              z3="-0.610358"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.437162"
                              y3="-1.525729"
                              z3="0.79488"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.615292"
                              y3="0.440535"
                              z3="0.441899"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.684757"
                              y3="0.913285"
                              z3="0.128989"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.708463"
                              y3="0.845719"
                              z3="-0.517366"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.562962"
                              y3="0.938342"
                              z3="0.059994"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.845463"
                              y3="0.158952"
                              z3="-1.257115"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.091539"
                              y3="1.021567"
                              z3="1.775401"/>
                        <atom elementType="O"
                              id="a35"
                              x3="4.25569"
                              y3="1.285005"
                              z3="1.948131"/>
                        <atom elementType="O"
                              id="a36"
                              x3="2.109438"
                              y3="1.216868"
                              z3="2.629625"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.477867"
                              y3="1.472837"
                              z3="3.488089"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.519183"
                              y3="1.752116"
                              z3="-0.944835"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 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">-1406.304909917914</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.305849959062</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.306479762767</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.306949076971</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.307317777998</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.307687964438</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.307903975203</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.308569704883</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.309081244664</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.309487060580</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.309644962551</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.309698205737</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.309733922252</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.309757599136</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.309780026386</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.309852528308</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.309891378037</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.309865800673</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.309915698366</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.309926033983</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.309927762819</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.309928062110</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.309928037414</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.309928188676</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.309928197495</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.309928152844</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.309928093452</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">0.338958 -0.052256 -0.029406 0.037385 -0.448484 0.143216 -0.379804 -0.147789 0.086775 0.338469 0.033087 -0.234117 -0.004580 0.013087 0.016825 0.343736 -0.162505 0.032105 0.525340 -0.144308 -0.378587 0.087416 -0.006384 0.036691 0.035013 -0.005895 0.031164 0.035644 -0.029034 0.045818 0.617950 0.030184 0.049904 -0.441633 0.156035 0.431440 -0.055323 0.053859</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">7.1861 0.8144 6.1095 0.8657 5.7463 8.2630 5.7595 5.9831 8.4296 7.1642 0.8980 6.1771 0.8175 0.8521 0.8608 8.2754 0.7724 0.8566 16.1208 0.8905 5.7723 8.3610 6.1989 0.8674 0.8812 6.2345 0.8583 0.8668 5.9837 0.8365 7.0579 0.7622 0.7669 5.6952 8.2923 8.2272 0.7343 0.7606</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">-0.1861 0.1856 -0.1095 0.1343 0.2537 -0.2630 0.2405 0.0169 -0.4296 -0.1642 0.1020 -0.1771 0.1825 0.1479 0.1392 -0.2754 0.2276 0.1434 -0.1208 0.1095 0.2277 -0.3610 -0.1989 0.1326 0.1188 -0.2345 0.1417 0.1332 0.0163 0.1635 -0.0579 0.2378 0.2331 0.3048 -0.2923 -0.2272 0.2657 0.2394</array>
                     <array dataType="xsd:double" dictRef="o:va" size="38">3.1785 1.0577 3.7982 1.0122 4.3594 2.2385 4.2002 3.8668 2.0752 3.1994 1.0054 3.9442 1.0251 1.0009 0.9959 2.1603 1.0618 1.0014 2.1955 1.0209 4.2918 2.1313 3.8540 1.0010 1.0241 3.9228 0.9986 1.0233 3.7884 1.0066 3.6478 1.0269 0.9761 4.3562 2.2061 2.2840 0.9957 0.9724</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="38">3.1785 1.0577 3.7982 1.0122 4.3594 2.2385 4.2002 3.8668 2.0752 3.1994 1.0054 3.9442 1.0251 1.0009 0.9959 2.1603 1.0618 1.0014 2.1955 1.0209 4.2918 2.1313 3.8540 1.0010 1.0241 3.9228 0.9986 1.0233 3.7884 1.0066 3.6478 1.0269 0.9761 4.3562 2.2061 2.2840 0.9957 0.9724</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">0.9250 0.8777 1.3353 0.9773 0.9425 0.9791 2.1831 1.2040 0.9203 1.8528 0.9588 0.9880 0.9340 0.1025 0.9473 1.2903 0.9958 0.9693 0.9993 0.9124 1.0078 1.9923 0.9230 0.9701 0.9671 0.9643 0.9721 1.0020 0.9153 0.9962 0.8771 0.9531 0.8696 0.9379 0.9368 0.1242 1.9841 1.2896 0.9297</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 16 9 12 9 20 11 13 11 14 11 18 15 16 18 19 20 21 20 22 22 23 22 24 22 25 25 26 25 27 25 28 28 29 28 30 28 33 30 31 30 32 30 37 31 34 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">-0.186117 0.185649 -0.109537 0.134284 0.253650 -0.263010 0.240522 0.016881 -0.429551 -0.164194 0.101971 -0.177102 0.182461 0.147933 0.139225 -0.275371 0.227566 0.143355 -0.120776 0.109457 0.227745 -0.361022 -0.198929 0.132569 0.118832 -0.234516 0.141679 0.133184 0.016291 0.163473 -0.057889 0.237850 0.233104 0.304766 -0.292317 -0.227179 0.265691 0.239373</array>
                  </module>
               </module>
               <module cmlx:templateRef="irspectrum">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="107">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="107">37.35 41.93 50.13 57.86 67.20 74.96 96.01 110.30 131.30 140.46 161.88 192.36 196.48 210.83 224.78 260.05 269.58 279.84 293.95 326.27 337.51 338.25 358.44 391.09 436.73 472.15 496.42 517.92 576.48 591.63 617.55 624.65 631.27 647.92 659.27 675.29 724.96 740.02 759.50 774.77 797.21 812.54 839.65 849.56 889.04 911.79 916.91 973.77 1007.67 1020.08 1026.64 1046.21 1078.37 1084.43 1112.84 1125.15 1154.69 1191.78 1197.29 1225.81 1237.31 1261.06 1274.08 1289.45 1311.09 1312.59 1322.59 1352.95 1362.48 1365.61 1380.01 1392.32 1417.04 1425.00 1456.39 1457.95 1478.05 1480.69 1483.90 1485.29 1504.03 1514.20 1602.16 1638.94 1674.50 1731.24 1779.67 1845.91 1894.13 2751.29 3074.43 3087.05 3098.39 3107.13 3110.64 3125.18 3134.42 3145.01 3162.55 3186.14 3195.67 3500.66 3559.96 3567.30 3589.35 3628.25 3788.02</array>
                  <array dataType="xsd:double" dictRef="o:t2" size="107">0.004208 0.009605 0.004370 0.000107 0.002482 0.001019 0.000138 0.005041 0.002720 0.004250 0.000972 0.004268 0.002269 0.000726 0.000230 0.001517 0.001055 0.000965 0.000470 0.004178 0.001555 0.006322 0.000872 0.003821 0.002848 0.001515 0.007456 0.004462 0.015427 0.000156 0.005254 0.000942 0.001535 0.000478 0.002820 0.003899 0.000112 0.004613 0.000421 0.002633 0.008044 0.002893 0.002952 0.000031 0.001213 0.000689 0.000515 0.001468 0.001283 0.000083 0.000085 0.000180 0.000386 0.000951 0.000136 0.001249 0.000459 0.000883 0.007001 0.000256 0.002080 0.001203 0.000274 0.002157 0.000155 0.000114 0.005206 0.000260 0.000551 0.000427 0.000146 0.000126 0.003342 0.012324 0.007414 0.004410 0.004516 0.002620 0.000127 0.000860 0.000811 0.004169 0.008292 0.001161 0.001310 0.008478 0.017491 0.012263 0.012555 0.000011 0.000324 0.000054 0.000014 0.000097 0.000130 0.000029 0.000017 0.000021 0.000008 0.003651 0.000009 0.001824 0.001447 0.007477 0.002714 0.000784 0.002468</array>
                  <matrix cols="3"
                          dataType="xsd:double"
                          dictRef="cc:displacement"
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               </module>
               <module cmlx:templateRef="orbitalenergies">
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         <module dictRef="cc:finalization" id="finalization">
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                        inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1406.22437997</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">1878.01128033</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3284.23566030</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5640.15613663</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2355.92047633</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2807.68777862</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1401.46339865</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00339715</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">80.999977733634</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">80.999977733634</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">161.999955467268</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-105.464623516866</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-7.063545055428</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-112.528168572295</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">-1405.97366199</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1405.97271778</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1405.97271778</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.06819244</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-1406.04091021</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.26399971</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                            dictRef="cc:energy"
                            size="883"
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49.0052 49.5311 50.0607 50.2539 50.4278 50.4741 50.6370 50.9861 51.2983 51.4868 51.5535 51.7861 52.3440 52.4849 52.7914 52.9360 53.0727 53.2647 53.6905 54.0949 54.2768 54.4097 54.4894 54.6045 55.1170 55.2445 55.5514 55.6806 56.0832 56.4408 56.6682 56.8707 56.8950 57.1788 57.5427 57.9430 58.2780 58.5266 59.1213 59.2608 59.7629 60.3374 60.5343 60.8287 61.0439 61.1223 61.5701 61.7583 61.9154 62.5030 63.0192 63.2785 63.5357 63.7654 64.0199 64.4071 64.5026 64.9454 65.1978 65.5243 65.9038 66.2498 66.3342 66.6440 66.8737 67.3301 67.5487 67.8885 68.5104 68.6900 69.2454 69.4493 69.8397 70.0108 70.3548 70.6456 70.9113 71.1983 71.2781 71.4391 71.7909 72.1181 72.3058 72.5099 72.7332 72.9774 73.4437 73.7170 73.9698 74.1679 74.4810 75.1150 75.4486 75.5637 75.7719 75.9787 76.5091 76.5332 76.6690 76.8727 77.3188 77.3299 77.5613 77.6340 77.9328 78.4456 78.5193 78.6791 78.8054 79.1431 79.2746 79.5748 79.7987 79.9617 80.1656 80.4578 80.6883 80.9105 80.9585 81.2500 81.5923 81.6956 81.7712 81.8758 82.2129 82.2453 82.3970 82.6648 82.8475 82.9189 83.2784 83.4063 83.6900 83.8447 83.9933 84.1106 84.2902 84.4405 84.6466 84.8776 85.0881 85.1613 85.4504 85.7290 85.8728 86.0364 86.1673 86.3367 86.4832 86.5960 86.8610 87.1133 87.1915 87.4947 87.6100 87.8199 87.9145 88.1981 88.2787 88.3514 88.6450 88.8191 88.9751 89.0184 89.2169 89.4512 89.7607 89.8327 90.1706 90.2936 90.4974 90.5554 90.6264 90.7680 91.1094 91.2371 91.5111 91.5846 91.8959 92.0504 92.2216 92.6788 92.7895 93.1093 93.3261 93.4879 93.5768 93.8473 94.0590 94.2725 94.4978 94.5206 94.8163 95.1180 95.1836 95.4296 95.6066 95.7496 95.9949 96.0358 96.2275 96.4573 96.6879 96.9242 97.0160 97.3621 97.4612 97.5720 97.8496 98.2926 98.4441 98.6101 98.7208 99.0256 99.1365 99.2921 99.4645 99.8065 100.0769 100.0914 100.2606 100.3330 100.5221 100.9460 101.2334 101.3677 101.6669 101.9460 102.0468 102.2649 102.2801 102.4544 102.8008 102.9052 103.1280 103.3582 103.7113 104.0360 104.2815 104.4007 104.5102 104.8097 104.9482 105.4741 105.6644 105.8203 106.2763 106.5449 106.6831 106.8489 107.0873 107.3065 107.4004 107.7411 107.9533 108.2655 108.5106 108.6607 108.8640 109.0148 109.1135 109.3790 109.5640 109.7654 109.9154 110.2464 110.4570 110.5722 110.9110 110.9705 111.3865 111.7060 111.7542 111.8614 111.9950 112.5031 112.8533 112.9536 113.0754 113.3292 113.3778 113.8113 113.8712 114.1312 114.4693 114.7060 114.9059 115.0248 115.2011 115.3321 115.4144 115.4971 115.8432 116.3910 116.7260 116.8504 117.0204 117.5522 117.6158 117.8898 118.1904 118.3974 118.8083 118.9904 119.1944 119.4004 119.9486 120.1472 120.3920 120.7611 121.1011 121.5438 121.7603 122.0134 122.3785 122.5690 122.8058 123.4513 124.1144 124.4441 124.6461 125.1708 125.2380 125.5295 125.7973 126.1635 126.4427 126.6833 127.2318 127.3452 127.6562 128.0228 128.2722 128.3084 128.5475 128.9073 129.3349 129.4194 129.8422 130.1894 130.5824 130.8155 130.9157 131.1150 131.3637 131.8319 132.1065 132.3778 132.4647 133.6858 133.8601 134.0675 134.3230 134.5623 134.7854 135.1783 135.4679 135.6413 136.2119 136.6998 137.1048 137.6823 137.8697 138.0744 138.2871 138.6694 138.9341 139.3696 139.4961 139.9860 140.1886 140.5365 140.7875 141.2399 141.4557 141.7033 141.9210 142.1318 142.5959 142.9852 143.2519 143.3517 143.8752 144.0551 144.3496 145.0114 145.2870 145.3944 145.8808 146.2353 146.7723 146.8331 147.2281 147.3296 147.7535 148.0003 148.4929 148.8969 148.9527 149.5697 149.9817 150.2554 150.4095 151.0205 151.2922 151.5268 151.8810 152.3039 152.3771 152.5791 152.8016 153.0166 153.2286 153.3960 153.7662 154.1400 154.8277 155.0226 155.0766 155.3957 155.8551 156.1508 156.8669 157.7487 158.3140 158.4652 159.1223 159.3441 159.4929 160.4747 161.0241 161.3155 161.8539 162.6149 163.3226 163.4824 164.2809 165.6391 167.7436 167.9256 168.4166 169.4142 170.2602 171.3990 172.1092 172.7632 172.9455 173.5549 173.6933 174.1622 174.7590 174.8358 175.4198 175.5158 175.9975 176.0987 176.5055 177.0228 177.2943 178.5432 179.0023 179.1800 179.6776 181.0216 181.5893 181.8374 182.8747 183.3460 184.1024 184.6349 185.2209 185.4518 185.6508 185.8491 186.0416 186.1739 186.4041 186.6619 187.6557 187.9026 188.2824 189.0759 189.3301 190.0918 191.1089 192.6982 193.2251 193.8388 194.2293 194.6421 195.2749 196.7054 198.2240 202.6616 202.8506 203.3320 205.0719 208.0041 244.2719 252.8648 256.6891 551.9896 626.1680 629.3796 632.3020 633.6715 634.8611 636.4855 637.4308 638.6554 639.8251 641.2550 894.0959 897.7418 900.8593 1193.5510 1194.7920 1197.6659 1198.1627 1199.8052 1201.6020</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">-0.161423 0.191229 -0.125782 0.137079 0.299316 -0.306868 0.217085 -0.012148 -0.391161 -0.157328 0.103843 -0.180815 0.182005 0.145470 0.146230 -0.291316 0.249761 0.153922 -0.127549 0.103608 0.201063 -0.350869 -0.156637 0.143753 0.061592 -0.170110 0.109330 0.143621 0.001655 0.149225 -0.041999 0.237838 0.230000 0.294755 -0.302113 -0.227395 0.256578 0.244555</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">0.339996 -0.018238 -0.026692 0.038536 -0.455223 0.114671 -0.395088 -0.154855 0.112356 0.339194 0.026768 -0.238189 -0.007583 0.011215 0.019425 0.357140 -0.142604 0.034475 0.506427 -0.147525 -0.383008 0.088648 0.000396 0.042965 0.024711 -0.001205 0.030663 0.039475 -0.030873 0.034312 0.618589 0.038921 0.049904 -0.440099 0.144411 0.427432 -0.058683 0.059236</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">7.1614 0.8088 6.1258 0.8629 5.7007 8.3069 5.7829 6.0121 8.3912 7.1573 0.8962 6.1808 0.8180 0.8545 0.8538 8.2913 0.7502 0.8461 16.1275 0.8964 5.7989 8.3509 6.1566 0.8562 0.9384 6.1701 0.8907 0.8564 5.9983 0.8508 7.0420 0.7622 0.7700 5.7052 8.3021 8.2274 0.7434 0.7554</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">-0.1614 0.1912 -0.1258 0.1371 0.2993 -0.3069 0.2171 -0.0121 -0.3912 -0.1573 0.1038 -0.1808 0.1820 0.1455 0.1462 -0.2913 0.2498 0.1539 -0.1275 0.1036 0.2011 -0.3509 -0.1566 0.1438 0.0616 -0.1701 0.1093 0.1436 0.0017 0.1492 -0.0420 0.2378 0.2300 0.2948 -0.3021 -0.2274 0.2566 0.2446</array>
                     <array dataType="xsd:double" dictRef="o:va" size="38">3.1668 1.0134 3.8746 1.0097 4.2049 2.1926 4.1052 3.9776 2.1342 3.1861 1.0018 3.9174 1.0262 0.9969 1.0051 2.1494 1.0493 0.9995 2.1666 1.0225 4.3418 2.1567 3.8516 1.0010 1.0402 3.9510 1.0058 1.0159 3.7987 1.0657 3.6608 1.0167 0.9776 4.3629 2.1941 2.2848 1.0035 0.9696</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="38">3.1668 1.0134 3.8746 1.0097 4.2049 2.1926 4.1052 3.9776 2.1342 3.1861 1.0018 3.9174 1.0262 0.9969 1.0051 2.1494 1.0493 0.9995 2.1666 1.0225 4.3418 2.1567 3.8516 1.0010 1.0402 3.9510 1.0058 1.0159 3.7987 1.0657 3.6608 1.0167 0.9776 4.3629 2.1941 2.2848 1.0035 0.9696</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">0.9533 0.9074 1.2448 0.9826 0.9234 0.9946 2.0970 1.1945 0.8627 1.8924 0.9766 1.0291 0.9448 0.1093 0.9490 1.2691 0.9936 0.9673 0.9747 0.8899 1.0094 2.0325 0.9393 0.9628 0.9597 0.9653 0.9931 0.9679 0.9417 0.9695 0.8830 0.9606 0.8837 0.9360 0.9352 0.1002 1.9884 1.2852 0.9385</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 16 9 12 9 20 11 13 11 14 11 18 15 16 18 19 20 21 20 22 22 23 22 24 22 25 25 26 25 27 25 28 28 29 28 30 28 33 30 31 30 32 30 37 31 34 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">-0.082683748</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.309928076686</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">3.09088 -1.20574 1.88514 -5.12694 4.86697 -0.25997 -6.51718 3.97781 -2.53937</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">3.17329</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">8.06585</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">-1406.30992808</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.31051640</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.01792219</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">-1405.97865694</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.02075474</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.31051640</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.33127114</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1405.97865694</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1405.97771273</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
