<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="5">1 2 3 4 5</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="5">11s6p2d1f 5s2p1d 11s6p2d1f 11s6p2d1f 14s9p3d1f</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="5">5s3p2d1f 3s2p1d 5s3p2d1f 5s3p2d1f 5s5p3d1f</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="38">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="38">N H C H C O C C O N H C H H H O H H S H C O C H H C H H C H N H H C O O H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="38">1 2 3 2 3 4 3 3 4 1 2 3 2 2 2 4 2 2 5 2 3 4 3 2 2 3 2 2 3 2 1 2 2 3 4 4 2 2</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-0.387406"
                        y3="2.975042"
                        z3="-1.86593"/>
                  <atom elementType="H"
                        id="a2"
                        x3="0.068904"
                        y3="3.491193"
                        z3="-1.096886"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.10423"
                        y3="3.403404"
                        z3="-3.239676"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-0.875739"
                        y3="3.006917"
                        z3="-3.914037"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.260026"
                        y3="2.81405"
                        z3="-3.582526"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.289691"
                        y3="3.259666"
                        z3="-3.04877"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.737117"
                        y3="1.678021"
                        z3="-1.625462"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.832532"
                        y3="1.216943"
                        z3="-0.139548"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-1.003263"
                        y3="0.857029"
                        z3="-2.494383"/>
                  <atom elementType="N"
                        id="a10"
                        x3="0.0000"
                        y3="0.0000"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.864455"
                        y3="0.834962"
                        z3="-0.067953"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.716973"
                        y3="2.225071"
                        z3="1.020191"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.47601"
                        y3="-0.889102"
                        z3="-0.14588"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.601343"
                        y3="2.877751"
                        z3="0.95686"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.778123"
                        y3="1.667473"
                        z3="1.969069"/>
                  <atom elementType="O"
                        id="a16"
                        x3="1.209017"
                        y3="1.744264"
                        z3="-4.342506"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.040874"
                        y3="1.197248"
                        z3="-4.214355"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.070561"
                        y3="4.501565"
                        z3="-3.274269"/>
                  <atom elementType="S"
                        id="a19"
                        x3="0.765389"
                        y3="3.344587"
                        z3="1.075317"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.089651"
                        y3="4.364729"
                        z3="1.665458"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.339644"
                        y3="0.0000"
                        z3="0.0000"/>
                  <atom elementType="O"
                        id="a22"
                        x3="1.986722"
                        y3="1.078583"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.074268"
                        y3="-1.329841"
                        z3="0.090482"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.478304"
                        y3="-1.374782"
                        z3="1.121018"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.374535"
                        y3="-2.176935"
                        z3="0.006907"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.218547"
                        y3="-1.554107"
                        z3="-0.934307"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.793497"
                        y3="-1.798285"
                        z3="-1.921843"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.785966"
                        y3="-2.437905"
                        z3="-0.599601"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.201207"
                        y3="-0.393855"
                        z3="-1.203943"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.160119"
                        y3="-0.808633"
                        z3="-1.560626"/>
                  <atom elementType="N"
                        id="a31"
                        x3="4.474732"
                        y3="0.442772"
                        z3="0.020015"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.478047"
                        y3="0.849535"
                        z3="0.255166"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.888267"
                        y3="-0.08843"
                        z3="0.798008"/>
                  <atom elementType="C"
                        id="a34"
                        x3="3.684091"
                        y3="0.571558"
                        z3="-2.290583"/>
                  <atom elementType="O"
                        id="a35"
                        x3="2.995625"
                        y3="0.152005"
                        z3="-3.214375"/>
                  <atom elementType="O"
                        id="a36"
                        x3="4.069348"
                        y3="1.809315"
                        z3="-2.094868"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.438298"
                        y3="2.466952"
                        z3="-2.639198"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.081623"
                        y3="1.240381"
                        z3="-0.227112"/>
               </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 dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-V</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-V</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.167000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.833000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.300000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1180</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GSH-H_tt_087_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">1993.3447571634 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-09</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-14 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-09 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-06 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">4.772e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.257 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">0.147 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.411 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-V</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-V</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.167000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.833000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.300000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1180</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GSH-H_tt_087_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">1974.2141500146 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">4.436e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.263 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">0.148 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.417 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-0.387406"
                                 y3="2.975042"
                                 z3="-1.86593">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a2"
                                 x3="0.068904"
                                 y3="3.491193"
                                 z3="-1.096886">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.10423"
                                 y3="3.403404"
                                 z3="-3.239676">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a4"
                                 x3="-0.875739"
                                 y3="3.006917"
                                 z3="-3.914037">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.260026"
                                 y3="2.81405"
                                 z3="-3.582526">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.289691"
                                 y3="3.259666"
                                 z3="-3.04877">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.737117"
                                 y3="1.678021"
                                 z3="-1.625462">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.832532"
                                 y3="1.216943"
                                 z3="-0.139548">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-1.003263"
                                 y3="0.857029"
                                 z3="-2.494383">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="0.0000"
                                 y3="0.0000"
                                 z3="0.0000">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.864455"
                                 y3="0.834962"
                                 z3="-0.067953">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.716973"
                                 y3="2.225071"
                                 z3="1.020191">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.47601"
                                 y3="-0.889102"
                                 z3="-0.14588">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.601343"
                                 y3="2.877751"
                                 z3="0.95686">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.778123"
                                 y3="1.667473"
                                 z3="1.969069">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="1.209017"
                                 y3="1.744264"
                                 z3="-4.342506">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.040874"
                                 y3="1.197248"
                                 z3="-4.214355">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.070561"
                                 y3="4.501565"
                                 z3="-3.274269">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="S"
                                 id="a19"
                                 x3="0.765389"
                                 y3="3.344587"
                                 z3="1.075317">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.089651"
                                 y3="4.364729"
                                 z3="1.665458">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.339644"
                                 y3="0.0000"
                                 z3="0.0000">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a22"
                                 x3="1.986722"
                                 y3="1.078583"
                                 z3="0.0000">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.074268"
                                 y3="-1.329841"
                                 z3="0.090482">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.478304"
                                 y3="-1.374782"
                                 z3="1.121018">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.374535"
                                 y3="-2.176935"
                                 z3="0.006907">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.218547"
                                 y3="-1.554107"
                                 z3="-0.934307">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.793497"
                                 y3="-1.798285"
                                 z3="-1.921843">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.785966"
                                 y3="-2.437905"
                                 z3="-0.599601">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.201207"
                                 y3="-0.393855"
                                 z3="-1.203943">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.160119"
                                 y3="-0.808633"
                                 z3="-1.560626">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a31"
                                 x3="4.474732"
                                 y3="0.442772"
                                 z3="0.020015">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.478047"
                                 y3="0.849535"
                                 z3="0.255166">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.888267"
                                 y3="-0.08843"
                                 z3="0.798008">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="3.684091"
                                 y3="0.571558"
                                 z3="-2.290583">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a35"
                                 x3="2.995625"
                                 y3="0.152005"
                                 z3="-3.214375">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a36"
                                 x3="4.069348"
                                 y3="1.809315"
                                 z3="-2.094868">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.438298"
                                 y3="2.466952"
                                 z3="-2.639198">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.081623"
                                 y3="1.240381"
                                 z3="-0.227112">
                              <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 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>
                     <scalar dataType="xsd:integer" dictRef="o:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="7">wB97X-D3BJ Opt Freq def2-TZVPP def2/J RIJCOSX VeryTightSCF</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">PAL8 defgrid3 TightOpt</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">4096</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">geom</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">MaxIter 300</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"># MaxStep 0.1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">Calc_Hess true</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">chelpg</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">grid 0.1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">rmax 3.0</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-0.375916"
                              y3="2.96754"
                              z3="-1.858476"/>
                        <atom elementType="H"
                              id="a2"
                              x3="0.068905"
                              y3="3.484409"
                              z3="-1.110266"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.107704"
                              y3="3.391214"
                              z3="-3.227314"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.881608"
                              y3="3.011182"
                              z3="-3.889804"/>
                        <atom elementType="C"
                              id="a5"
                              x3="1.247484"
                              y3="2.821376"
                              z3="-3.615647"/>
                        <atom elementType="O"
                              id="a6"
                              x3="2.27801"
                              y3="3.237492"
                              z3="-3.108611"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.709366"
                              y3="1.678748"
                              z3="-1.610056"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.81607"
                              y3="1.215785"
                              z3="-0.138164"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.960449"
                              y3="0.862142"
                              z3="-2.471853"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.012921"
                              y3="0.009917"
                              z3="0.012383"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.83796"
                              y3="0.834648"
                              z3="-0.080004"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.725204"
                              y3="2.218268"
                              z3="1.019673"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.452735"
                              y3="-0.870404"
                              z3="-0.128732"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.606821"
                              y3="2.853958"
                              z3="0.946782"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-0.800653"
                              y3="1.654642"
                              z3="1.949576"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.182846"
                              y3="1.797371"
                              z3="-4.434669"/>
                        <atom elementType="H"
                              id="a17"
                              x3="2.00313"
                              y3="1.282238"
                              z3="-4.374481"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.072745"
                              y3="4.478579"
                              z3="-3.254428"/>
                        <atom elementType="S"
                              id="a19"
                              x3="0.717127"
                              y3="3.335765"
                              z3="1.120339"/>
                        <atom elementType="H"
                              id="a20"
                              x3="0.038363"
                              y3="4.332104"
                              z3="1.704103"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.34358"
                              y3="0.01572"
                              z3="0.008456"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.985869"
                              y3="1.07668"
                              z3="-0.007507"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.074245"
                              y3="-1.308624"
                              z3="0.109828"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.474624"
                              y3="-1.343727"
                              z3="1.129123"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.380474"
                              y3="-2.146499"
                              z3="0.034499"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.20521"
                              y3="-1.540987"
                              z3="-0.915121"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.775465"
                              y3="-1.791345"
                              z3="-1.885307"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.766056"
                              y3="-2.415983"
                              z3="-0.581892"/>
                        <atom elementType="C"
                              id="a29"
                              x3="4.190557"
                              y3="-0.396558"
                              z3="-1.195262"/>
                        <atom elementType="H"
                              id="a30"
                              x3="5.133329"
                              y3="-0.815307"
                              z3="-1.55427"/>
                        <atom elementType="N"
                              id="a31"
                              x3="4.482662"
                              y3="0.428303"
                              z3="0.021695"/>
                        <atom elementType="H"
                              id="a32"
                              x3="3.530011"
                              y3="0.837678"
                              z3="0.272075"/>
                        <atom elementType="H"
                              id="a33"
                              x3="4.886274"
                              y3="-0.113029"
                              z3="0.78163"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.680862"
                              y3="0.559665"
                              z3="-2.282598"/>
                        <atom elementType="O"
                              id="a35"
                              x3="3.002417"
                              y3="0.156364"
                              z3="-3.19348"/>
                        <atom elementType="O"
                              id="a36"
                              x3="4.085671"
                              y3="1.796145"
                              z3="-2.09976"/>
                        <atom elementType="H"
                              id="a37"
                              x3="3.502048"
                              y3="2.418329"
                              z3="-2.634679"/>
                        <atom elementType="H"
                              id="a38"
                              x3="5.09773"
                              y3="1.205342"
                              z3="-0.217926"/>
                     </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 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-0.373149"
                              y3="2.970108"
                              z3="-1.850791"/>
                        <atom elementType="H"
                              id="a2"
                              x3="0.050195"
                              y3="3.510172"
                              z3="-1.107325"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.118244"
                              y3="3.377689"
                              z3="-3.225533"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.89856"
                              y3="2.990375"
                              z3="-3.875227"/>
                        <atom elementType="C"
                              id="a5"
                              x3="1.237895"
                              y3="2.825234"
                              z3="-3.635644"/>
                        <atom elementType="O"
                              id="a6"
                              x3="2.265675"
                              y3="3.227284"
                              z3="-3.115839"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.662311"
                              y3="1.672651"
                              z3="-1.596261"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.806551"
                              y3="1.215579"
                              z3="-0.12826"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.8618"
                              y3="0.84272"
                              z3="-2.459841"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.018898"
                              y3="0.013699"
                              z3="0.052701"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.829083"
                              y3="0.83407"
                              z3="-0.09871"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.750693"
                              y3="2.223794"
                              z3="1.024677"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.446033"
                              y3="-0.868775"
                              z3="-0.073734"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.632006"
                              y3="2.855738"
                              z3="0.926816"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-0.849683"
                              y3="1.663004"
                              z3="1.953497"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.18149"
                              y3="1.847651"
                              z3="-4.512242"/>
                        <atom elementType="H"
                              id="a17"
                              x3="2.014161"
                              y3="1.349216"
                              z3="-4.487927"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.089947"
                              y3="4.46456"
                              z3="-3.268513"/>
                        <atom elementType="S"
                              id="a19"
                              x3="0.688786"
                              y3="3.337598"
                              z3="1.151188"/>
                        <atom elementType="H"
                              id="a20"
                              x3="0.009121"
                              y3="4.321666"
                              z3="1.751853"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.349167"
                              y3="0.020202"
                              z3="0.023766"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.991251"
                              y3="1.081014"
                              z3="-0.017046"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.079566"
                              y3="-1.30342"
                              z3="0.127416"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.492212"
                              y3="-1.332063"
                              z3="1.141335"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.383895"
                              y3="-2.14004"
                              z3="0.065929"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.193423"
                              y3="-1.542647"
                              z3="-0.913051"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.75054"
                              y3="-1.791847"
                              z3="-1.877044"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.752505"
                              y3="-2.420639"
                              z3="-0.586302"/>
                        <atom elementType="C"
                              id="a29"
                              x3="4.182405"
                              y3="-0.404938"
                              z3="-1.199893"/>
                        <atom elementType="H"
                              id="a30"
                              x3="5.120423"
                              y3="-0.828305"
                              z3="-1.564486"/>
                        <atom elementType="N"
                              id="a31"
                              x3="4.484905"
                              y3="0.413931"
                              z3="0.017331"/>
                        <atom elementType="H"
                              id="a32"
                              x3="3.535453"
                              y3="0.838637"
                              z3="0.26701"/>
                        <atom elementType="H"
                              id="a33"
                              x3="4.872976"
                              y3="-0.138801"
                              z3="0.776801"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.680631"
                              y3="0.555122"
                              z3="-2.286074"/>
                        <atom elementType="O"
                              id="a35"
                              x3="2.995333"
                              y3="0.169648"
                              z3="-3.19795"/>
                        <atom elementType="O"
                              id="a36"
                              x3="4.115723"
                              y3="1.784619"
                              z3="-2.103412"/>
                        <atom elementType="H"
                              id="a37"
                              x3="3.551239"
                              y3="2.407751"
                              z3="-2.644062"/>
                        <atom elementType="H"
                              id="a38"
                              x3="5.118831"
                              y3="1.176881"
                              z3="-0.215298"/>
                     </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 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-0.373522"
                              y3="2.966991"
                              z3="-1.843654"/>
                        <atom elementType="H"
                              id="a2"
                              x3="0.011226"
                              y3="3.536913"
                              z3="-1.102478"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.124192"
                              y3="3.3626"
                              z3="-3.220672"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.901844"
                              y3="2.964004"
                              z3="-3.866108"/>
                        <atom elementType="C"
                              id="a5"
                              x3="1.236359"
                              y3="2.834869"
                              z3="-3.647744"/>
                        <atom elementType="O"
                              id="a6"
                              x3="2.259633"
                              y3="3.218188"
                              z3="-3.103057"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.603261"
                              y3="1.659629"
                              z3="-1.581754"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.797014"
                              y3="1.212227"
                              z3="-0.118466"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.722567"
                              y3="0.813874"
                              z3="-2.445017"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.027918"
                              y3="0.019768"
                              z3="0.103372"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.81768"
                              y3="0.825183"
                              z3="-0.123862"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.789455"
                              y3="2.231715"
                              z3="1.023676"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.432988"
                              y3="-0.866884"
                              z3="-0.00225"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.666873"
                              y3="2.861266"
                              z3="0.886833"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-0.923415"
                              y3="1.678579"
                              z3="1.952107"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.193799"
                              y3="1.922012"
                              z3="-4.59013"/>
                        <atom elementType="H"
                              id="a17"
                              x3="2.04198"
                              y3="1.44627"
                              z3="-4.617362"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.111244"
                              y3="4.449239"
                              z3="-3.274519"/>
                        <atom elementType="S"
                              id="a19"
                              x3="0.648816"
                              y3="3.339089"
                              z3="1.18742"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.034635"
                              y3="4.309004"
                              z3="1.804812"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.358381"
                              y3="0.029573"
                              z3="0.04831"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.997992"
                              y3="1.087999"
                              z3="-0.029086"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.087974"
                              y3="-1.293468"
                              z3="0.158078"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.523116"
                              y3="-1.311294"
                              z3="1.162236"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.389066"
                              y3="-2.128233"
                              z3="0.122408"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.173569"
                              y3="-1.546746"
                              z3="-0.907055"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.707399"
                              y3="-1.793846"
                              z3="-1.860121"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.730032"
                              y3="-2.429616"
                              z3="-0.59023"/>
                        <atom elementType="C"
                              id="a29"
                              x3="4.169136"
                              y3="-0.421166"
                              z3="-1.212307"/>
                        <atom elementType="H"
                              id="a30"
                              x3="5.097553"
                              y3="-0.855768"
                              z3="-1.58667"/>
                        <atom elementType="N"
                              id="a31"
                              x3="4.496765"
                              y3="0.393314"
                              z3="0.001524"/>
                        <atom elementType="H"
                              id="a32"
                              x3="3.565676"
                              y3="0.839186"
                              z3="0.257061"/>
                        <atom elementType="H"
                              id="a33"
                              x3="4.870843"
                              y3="-0.170184"
                              z3="0.759782"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.673076"
                              y3="0.546432"
                              z3="-2.293947"/>
                        <atom elementType="O"
                              id="a35"
                              x3="2.975719"
                              y3="0.177121"
                              z3="-3.203673"/>
                        <atom elementType="O"
                              id="a36"
                              x3="4.136122"
                              y3="1.765491"
                              z3="-2.113909"/>
                        <atom elementType="H"
                              id="a37"
                              x3="3.573884"
                              y3="2.408236"
                              z3="-2.660727"/>
                        <atom elementType="H"
                              id="a38"
                              x3="5.151297"
                              y3="1.137574"
                              z3="-0.23297"/>
                     </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 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-0.379398"
                              y3="2.960169"
                              z3="-1.841491"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-0.03322"
                              y3="3.557177"
                              z3="-1.101584"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.137549"
                              y3="3.34919"
                              z3="-3.220752"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.912111"
                              y3="2.937564"
                              z3="-3.863383"/>
                        <atom elementType="C"
                              id="a5"
                              x3="1.228539"
                              y3="2.849811"
                              z3="-3.668103"/>
                        <atom elementType="O"
                              id="a6"
                              x3="2.249647"
                              y3="3.206243"
                              z3="-3.107498"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.548098"
                              y3="1.645495"
                              z3="-1.570807"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.786109"
                              y3="1.208567"
                              z3="-0.110354"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.587206"
                              y3="0.786174"
                              z3="-2.429307"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.038211"
                              y3="0.023749"
                              z3="0.147634"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.805156"
                              y3="0.81588"
                              z3="-0.144448"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.817356"
                              y3="2.240475"
                              z3="1.019501"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.420399"
                              y3="-0.86682"
                              z3="0.059354"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.687926"
                              y3="2.872066"
                              z3="0.846042"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-0.982798"
                              y3="1.69835"
                              z3="1.950265"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.188916"
                              y3="2.001472"
                              z3="-4.674396"/>
                        <atom elementType="H"
                              id="a17"
                              x3="2.048157"
                              y3="1.561625"
                              z3="-4.756476"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.144633"
                              y3="4.436791"
                              z3="-3.279585"/>
                        <atom elementType="S"
                              id="a19"
                              x3="0.626368"
                              y3="3.339548"
                              z3="1.211019"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.058606"
                              y3="4.300401"
                              z3="1.843694"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.368964"
                              y3="0.033262"
                              z3="0.076368"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.008308"
                              y3="1.090368"
                              z3="-0.026249"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.096538"
                              y3="-1.290839"
                              z3="0.187052"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.553942"
                              y3="-1.303824"
                              z3="1.182215"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.393718"
                              y3="-2.123942"
                              z3="0.172451"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.156469"
                              y3="-1.553018"
                              z3="-0.901545"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.668098"
                              y3="-1.790964"
                              z3="-1.846923"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.710021"
                              y3="-2.443547"
                              z3="-0.598714"/>
                        <atom elementType="C"
                              id="a29"
                              x3="4.158641"
                              y3="-0.435872"
                              z3="-1.217611"/>
                        <atom elementType="H"
                              id="a30"
                              x3="5.080132"
                              y3="-0.87942"
                              z3="-1.600881"/>
                        <atom elementType="N"
                              id="a31"
                              x3="4.504698"
                              y3="0.373249"
                              z3="-0.00409"/>
                        <atom elementType="H"
                              id="a32"
                              x3="3.580427"
                              y3="0.836798"
                              z3="0.253768"/>
                        <atom elementType="H"
                              id="a33"
                              x3="4.868765"
                              y3="-0.198475"
                              z3="0.753994"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.664499"
                              y3="0.539109"
                              z3="-2.294277"/>
                        <atom elementType="O"
                              id="a35"
                              x3="2.955201"
                              y3="0.189848"
                              z3="-3.199329"/>
                        <atom elementType="O"
                              id="a36"
                              x3="4.156925"
                              y3="1.752466"
                              z3="-2.112605"/>
                        <atom elementType="H"
                              id="a37"
                              x3="3.619556"
                              y3="2.395373"
                              z3="-2.654051"/>
                        <atom elementType="H"
                              id="a38"
                              x3="5.174465"
                              y3="1.104642"
                              z3="-0.239042"/>
                     </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 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-0.388784"
                              y3="2.95533"
                              z3="-1.840608"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-0.087057"
                              y3="3.576841"
                              z3="-1.102502"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.149144"
                              y3="3.337652"
                              z3="-3.220853"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.916361"
                              y3="2.911831"
                              z3="-3.863618"/>
                        <atom elementType="C"
                              id="a5"
                              x3="1.222578"
                              y3="2.862375"
                              z3="-3.677338"/>
                        <atom elementType="O"
                              id="a6"
                              x3="2.238168"
                              y3="3.188605"
                              z3="-3.092832"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.488164"
                              y3="1.635444"
                              z3="-1.560927"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.772614"
                              y3="1.204145"
                              z3="-0.107122"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.43983"
                              y3="0.770448"
                              z3="-2.413212"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.049148"
                              y3="0.027707"
                              z3="0.188248"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.789018"
                              y3="0.807268"
                              z3="-0.171563"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.842221"
                              y3="2.248826"
                              z3="1.008573"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.40725"
                              y3="-0.865533"
                              z3="0.118193"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.70259"
                              y3="2.883137"
                              z3="0.796936"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.040655"
                              y3="1.720239"
                              z3="1.940636"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.191582"
                              y3="2.08252"
                              z3="-4.739603"/>
                        <atom elementType="H"
                              id="a17"
                              x3="2.062063"
                              y3="1.679702"
                              z3="-4.868358"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.175744"
                              y3="4.42496"
                              z3="-3.286962"/>
                        <atom elementType="S"
                              id="a19"
                              x3="0.605364"
                              y3="3.336234"
                              z3="1.22776"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.077994"
                              y3="4.286737"
                              z3="1.877847"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.380186"
                              y3="0.035658"
                              z3="0.106335"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.018716"
                              y3="1.09083"
                              z3="-0.013147"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.106672"
                              y3="-1.288956"
                              z3="0.217276"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.586752"
                              y3="-1.295832"
                              z3="1.201765"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.401838"
                              y3="-2.120547"
                              z3="0.224639"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.139606"
                              y3="-1.560235"
                              z3="-0.89472"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.627554"
                              y3="-1.7854"
                              z3="-1.830823"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.687924"
                              y3="-2.459389"
                              z3="-0.60816"/>
                        <atom elementType="C"
                              id="a29"
                              x3="4.148203"
                              y3="-0.452497"
                              z3="-1.223976"/>
                        <atom elementType="H"
                              id="a30"
                              x3="5.062421"
                              y3="-0.903568"
                              z3="-1.615851"/>
                        <atom elementType="N"
                              id="a31"
                              x3="4.513125"
                              y3="0.355965"
                              z3="-0.015008"/>
                        <atom elementType="H"
                              id="a32"
                              x3="3.595471"
                              y3="0.832789"
                              z3="0.2477"/>
                        <atom elementType="H"
                              id="a33"
                              x3="4.87418"
                              y3="-0.217555"
                              z3="0.743072"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.650944"
                              y3="0.526966"
                              z3="-2.296222"/>
                        <atom elementType="O"
                              id="a35"
                              x3="2.928355"
                              y3="0.189104"
                              z3="-3.192661"/>
                        <atom elementType="O"
                              id="a36"
                              x3="4.162668"
                              y3="1.735655"
                              z3="-2.117134"/>
                        <atom elementType="H"
                              id="a37"
                              x3="3.631927"
                              y3="2.384168"
                              z3="-2.648499"/>
                        <atom elementType="H"
                              id="a38"
                              x3="5.190624"
                              y3="1.07752"
                              z3="-0.257426"/>
                     </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 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-0.403893"
                              y3="2.95175"
                              z3="-1.842179"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-0.151651"
                              y3="3.593011"
                              z3="-1.103551"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.162554"
                              y3="3.334543"
                              z3="-3.220504"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.918592"
                              y3="2.895905"
                              z3="-3.868504"/>
                        <atom elementType="C"
                              id="a5"
                              x3="1.215925"
                              y3="2.882431"
                              z3="-3.677345"/>
                        <atom elementType="O"
                              id="a6"
                              x3="2.223858"
                              y3="3.171286"
                              z3="-3.063122"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.431611"
                              y3="1.629042"
                              z3="-1.556486"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.758354"
                              y3="1.197776"
                              z3="-0.111501"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.296323"
                              y3="0.767914"
                              z3="-2.402763"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.061439"
                              y3="0.030537"
                              z3="0.218616"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.771275"
                              y3="0.7967"
                              z3="-0.204564"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.862664"
                              y3="2.25511"
                              z3="0.989141"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.392636"
                              y3="-0.865025"
                              z3="0.166753"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.710729"
                              y3="2.893033"
                              z3="0.740872"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.093086"
                              y3="1.741785"
                              z3="1.922226"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.196318"
                              y3="2.176854"
                              z3="-4.791672"/>
                        <atom elementType="H"
                              id="a17"
                              x3="2.07738"
                              y3="1.816873"
                              z3="-4.96408"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.208939"
                              y3="4.421253"
                              z3="-3.291264"/>
                        <atom elementType="S"
                              id="a19"
                              x3="0.590578"
                              y3="3.328609"
                              z3="1.232454"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.087502"
                              y3="4.270206"
                              z3="1.901031"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.39389"
                              y3="0.036715"
                              z3="0.137131"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.03274"
                              y3="1.089652"
                              z3="0.010392"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.119407"
                              y3="-1.288463"
                              z3="0.252111"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.620303"
                              y3="-1.286081"
                              z3="1.226104"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.413766"
                              y3="-2.118928"
                              z3="0.282397"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.127361"
                              y3="-1.572272"
                              z3="-0.879799"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.592543"
                              y3="-1.785764"
                              z3="-1.805948"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.669309"
                              y3="-2.479414"
                              z3="-0.606867"/>
                        <atom elementType="C"
                              id="a29"
                              x3="4.141049"
                              y3="-0.474281"
                              z3="-1.227183"/>
                        <atom elementType="H"
                              id="a30"
                              x3="5.048619"
                              y3="-0.931982"
                              z3="-1.626519"/>
                        <atom elementType="N"
                              id="a31"
                              x3="4.524769"
                              y3="0.341787"
                              z3="-0.028464"/>
                        <atom elementType="H"
                              id="a32"
                              x3="3.614078"
                              y3="0.825499"
                              z3="0.241223"/>
                        <atom elementType="H"
                              id="a33"
                              x3="4.892464"
                              y3="-0.225538"
                              z3="0.730905"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.632717"
                              y3="0.502371"
                              z3="-2.298047"/>
                        <atom elementType="O"
                              id="a35"
                              x3="2.895651"
                              y3="0.163294"
                              z3="-3.180359"/>
                        <atom elementType="O"
                              id="a36"
                              x3="4.151655"
                              y3="1.711021"
                              z3="-2.128885"/>
                        <atom elementType="H"
                              id="a37"
                              x3="3.611239"
                              y3="2.36358"
                              z3="-2.644723"/>
                        <atom elementType="H"
                              id="a38"
                              x3="5.20139"
                              y3="1.058353"
                              z3="-0.287172"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              x3="-0.421697"
                              y3="2.954684"
                              z3="-1.843748"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-0.213058"
                              y3="3.616274"
                              z3="-1.110439"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.173859"
                              y3="3.324647"
                              z3="-3.223034"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.921404"
                              y3="2.872633"
                              z3="-3.871776"/>
                        <atom elementType="C"
                              id="a5"
                              x3="1.210411"
                              y3="2.888233"
                              z3="-3.677337"/>
                        <atom elementType="O"
                              id="a6"
                              x3="2.20853"
                              y3="3.141119"
                              z3="-3.032741"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.38012"
                              y3="1.634656"
                              z3="-1.544644"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.745575"
                              y3="1.197424"
                              z3="-0.112277"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.166124"
                              y3="0.780006"
                              z3="-2.381023"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.070355"
                              y3="0.036049"
                              z3="0.241548"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.754469"
                              y3="0.793867"
                              z3="-0.233985"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.88189"
                              y3="2.258565"
                              z3="0.980305"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.383528"
                              y3="-0.86014"
                              z3="0.206188"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.722539"
                              y3="2.895627"
                              z3="0.705957"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.13739"
                              y3="1.750852"
                              z3="1.909676"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.209045"
                              y3="2.253569"
                              z3="-4.8340"/>
                        <atom elementType="H"
                              id="a17"
                              x3="2.099835"
                              y3="1.93238"
                              z3="-5.028845"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.232459"
                              y3="4.40977"
                              z3="-3.309497"/>
                        <atom elementType="S"
                              id="a19"
                              x3="0.569764"
                              y3="3.326404"
                              z3="1.248813"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.107428"
                              y3="4.248326"
                              z3="1.944852"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.403333"
                              y3="0.041425"
                              z3="0.158428"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.041622"
                              y3="1.09319"
                              z3="0.023989"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.129886"
                              y3="-1.282648"
                              z3="0.278512"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.65048"
                              y3="-1.267585"
                              z3="1.241761"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.425001"
                              y3="-2.112338"
                              z3="0.333323"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.113694"
                              y3="-1.579469"
                              z3="-0.870905"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.559732"
                              y3="-1.781348"
                              z3="-1.788302"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.646639"
                              y3="-2.495005"
                              z3="-0.609439"/>
                        <atom elementType="C"
                              id="a29"
                              x3="4.136076"
                              y3="-0.493319"
                              z3="-1.231913"/>
                        <atom elementType="H"
                              id="a30"
                              x3="5.038438"
                              y3="-0.960535"
                              z3="-1.631387"/>
                        <atom elementType="N"
                              id="a31"
                              x3="4.531631"
                              y3="0.330425"
                              z3="-0.042356"/>
                        <atom elementType="H"
                              id="a32"
                              x3="3.625585"
                              y3="0.819662"
                              z3="0.231452"/>
                        <atom elementType="H"
                              id="a33"
                              x3="4.904857"
                              y3="-0.231456"
                              z3="0.718139"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.627485"
                              y3="0.477943"
                              z3="-2.308081"/>
                        <atom elementType="O"
                              id="a35"
                              x3="2.885231"
                              y3="0.136555"
                              z3="-3.184084"/>
                        <atom elementType="O"
                              id="a36"
                              x3="4.150441"
                              y3="1.686784"
                              z3="-2.147427"/>
                        <atom elementType="H"
                              id="a37"
                              x3="3.594853"
                              y3="2.338758"
                              z3="-2.652309"/>
                        <atom elementType="H"
                              id="a38"
                              x3="5.207258"
                              y3="1.043159"
                              z3="-0.313541"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-0.434197"
                              y3="2.955008"
                              z3="-1.848998"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-0.259054"
                              y3="3.624299"
                              z3="-1.11472"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.185354"
                              y3="3.332284"
                              z3="-3.225121"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.923521"
                              y3="2.870996"
                              z3="-3.878543"/>
                        <atom elementType="C"
                              id="a5"
                              x3="1.205205"
                              y3="2.91337"
                              z3="-3.673566"/>
                        <atom elementType="O"
                              id="a6"
                              x3="2.197224"
                              y3="3.134733"
                              z3="-3.009204"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.355138"
                              y3="1.636037"
                              z3="-1.549017"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.73574"
                              y3="1.193794"
                              z3="-0.12195"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.102733"
                              y3="0.790416"
                              z3="-2.383296"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.079897"
                              y3="0.036272"
                              z3="0.242473"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.74272"
                              y3="0.789251"
                              z3="-0.256454"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.886576"
                              y3="2.257647"
                              z3="0.966386"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.374818"
                              y3="-0.859908"
                              z3="0.223382"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.723868"
                              y3="2.893754"
                              z3="0.679456"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.153838"
                              y3="1.753807"
                              z3="1.894517"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.213772"
                              y3="2.332339"
                              z3="-4.859266"/>
                        <atom elementType="H"
                              id="a17"
                              x3="2.111553"
                              y3="2.042463"
                              z3="-5.073079"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.258865"
                              y3="4.416476"
                              z3="-3.314698"/>
                        <atom elementType="S"
                              id="a19"
                              x3="0.564331"
                              y3="3.322722"
                              z3="1.245006"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.109027"
                              y3="4.230714"
                              z3="1.96272"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.414071"
                              y3="0.041772"
                              z3="0.177404"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.05379"
                              y3="1.093028"
                              z3="0.048442"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.142269"
                              y3="-1.28046"
                              z3="0.307887"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.678832"
                              y3="-1.248836"
                              z3="1.261757"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.440369"
                              y3="-2.110709"
                              z3="0.387102"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.107492"
                              y3="-1.590514"
                              z3="-0.853767"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.53872"
                              y3="-1.783438"
                              z3="-1.764017"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.632073"
                              y3="-2.512874"
                              z3="-0.600188"/>
                        <atom elementType="C"
                              id="a29"
                              x3="4.136692"
                              y3="-0.513662"
                              z3="-1.228055"/>
                        <atom elementType="H"
                              id="a30"
                              x3="5.037243"
                              y3="-0.989189"
                              z3="-1.62138"/>
                        <atom elementType="N"
                              id="a31"
                              x3="4.535513"
                              y3="0.325485"
                              z3="-0.050607"/>
                        <atom elementType="H"
                              id="a32"
                              x3="3.627315"
                              y3="0.81226"
                              z3="0.227047"/>
                        <atom elementType="H"
                              id="a33"
                              x3="4.921933"
                              y3="-0.224073"
                              z3="0.712116"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.625683"
                              y3="0.443196"
                              z3="-2.316696"/>
                        <atom elementType="O"
                              id="a35"
                              x3="2.890378"
                              y3="0.084487"
                              z3="-3.191105"/>
                        <atom elementType="O"
                              id="a36"
                              x3="4.131232"
                              y3="1.66088"
                              z3="-2.164435"/>
                        <atom elementType="H"
                              id="a37"
                              x3="3.557245"
                              y3="2.303864"
                              z3="-2.660589"/>
                        <atom elementType="H"
                              id="a38"
                              x3="5.201258"
                              y3="1.04145"
                              z3="-0.33709"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-0.434694"
                              y3="2.955247"
                              z3="-1.852102"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-0.270572"
                              y3="3.631798"
                              z3="-1.121741"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.191049"
                              y3="3.326646"
                              z3="-3.230252"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.92778"
                              y3="2.857288"
                              z3="-3.879558"/>
                        <atom elementType="C"
                              id="a5"
                              x3="1.201071"
                              y3="2.919265"
                              z3="-3.685679"/>
                        <atom elementType="O"
                              id="a6"
                              x3="2.192039"
                              y3="3.128694"
                              z3="-3.016449"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.339002"
                              y3="1.639294"
                              z3="-1.544756"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.729141"
                              y3="1.196552"
                              z3="-0.120906"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.070555"
                              y3="0.793051"
                              z3="-2.373962"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.081953"
                              y3="0.037587"
                              z3="0.24685"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.735532"
                              y3="0.793195"
                              z3="-0.263508"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.887422"
                              y3="2.256758"
                              z3="0.969791"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.375028"
                              y3="-0.857445"
                              z3="0.230484"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.729271"
                              y3="2.887863"
                              z3="0.685202"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.152408"
                              y3="1.747157"
                              z3="1.89547"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.213212"
                              y3="2.364942"
                              z3="-4.884881"/>
                        <atom elementType="H"
                              id="a17"
                              x3="2.111796"
                              y3="2.081332"
                              z3="-5.09871"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.273038"
                              y3="4.409768"
                              z3="-3.326269"/>
                        <atom elementType="S"
                              id="a19"
                              x3="0.556601"
                              y3="3.329753"
                              z3="1.253704"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.121634"
                              y3="4.226401"
                              z3="1.981009"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.415907"
                              y3="0.042368"
                              z3="0.183571"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.055953"
                              y3="1.093109"
                              z3="0.051348"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.143098"
                              y3="-1.279901"
                              z3="0.316486"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.685266"
                              y3="-1.244692"
                              z3="1.266974"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.440892"
                              y3="-2.109132"
                              z3="0.40286"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.1012"
                              y3="-1.592257"
                              z3="-0.85024"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.527667"
                              y3="-1.781388"
                              z3="-1.758357"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.623074"
                              y3="-2.517318"
                              z3="-0.601065"/>
                        <atom elementType="C"
                              id="a29"
                              x3="4.133754"
                              y3="-0.518727"
                              z3="-1.226231"/>
                        <atom elementType="H"
                              id="a30"
                              x3="5.032619"
                              y3="-0.998915"
                              z3="-1.617724"/>
                        <atom elementType="N"
                              id="a31"
                              x3="4.536024"
                              y3="0.320369"
                              z3="-0.049941"/>
                        <atom elementType="H"
                              id="a32"
                              x3="3.630639"
                              y3="0.808145"
                              z3="0.229924"/>
                        <atom elementType="H"
                              id="a33"
                              x3="4.923081"
                              y3="-0.230091"
                              z3="0.711903"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.628752"
                              y3="0.437109"
                              z3="-2.318484"/>
                        <atom elementType="O"
                              id="a35"
                              x3="2.901486"
                              y3="0.078401"
                              z3="-3.199162"/>
                        <atom elementType="O"
                              id="a36"
                              x3="4.133678"
                              y3="1.655459"
                              z3="-2.163335"/>
                        <atom elementType="H"
                              id="a37"
                              x3="3.563265"
                              y3="2.296366"
                              z3="-2.664854"/>
                        <atom elementType="H"
                              id="a38"
                              x3="5.202739"
                              y3="1.03509"
                              z3="-0.337556"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-0.431468"
                              y3="2.95665"
                              z3="-1.855503"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-0.2661"
                              y3="3.632996"
                              z3="-1.125072"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.197871"
                              y3="3.330664"
                              z3="-3.234528"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.933959"
                              y3="2.855919"
                              z3="-3.880604"/>
                        <atom elementType="C"
                              id="a5"
                              x3="1.19483"
                              y3="2.934365"
                              z3="-3.698051"/>
                        <atom elementType="O"
                              id="a6"
                              x3="2.187325"
                              y3="3.135526"
                              z3="-3.028687"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.339881"
                              y3="1.640529"
                              z3="-1.54913"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.723901"
                              y3="1.198304"
                              z3="-0.12346"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.083243"
                              y3="0.79189"
                              z3="-2.37986"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.083193"
                              y3="0.034462"
                              z3="0.238062"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.732037"
                              y3="0.79814"
                              z3="-0.262843"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.876081"
                              y3="2.254252"
                              z3="0.972558"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.376603"
                              y3="-0.859012"
                              z3="0.216447"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.725884"
                              y3="2.880092"
                              z3="0.700355"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.127557"
                              y3="1.738296"
                              z3="1.89854"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.205088"
                              y3="2.393555"
                              z3="-4.903601"/>
                        <atom elementType="H"
                              id="a17"
                              x3="2.102914"
                              y3="2.106295"
                              z3="-5.116217"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.289279"
                              y3="4.413153"
                              z3="-3.329201"/>
                        <atom elementType="S"
                              id="a19"
                              x3="0.561137"
                              y3="3.338977"
                              z3="1.248168"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.121941"
                              y3="4.23304"
                              z3="1.9741"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.416955"
                              y3="0.038164"
                              z3="0.186008"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.058552"
                              y3="1.089175"
                              z3="0.059514"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.142314"
                              y3="-1.28475"
                              z3="0.321569"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.682435"
                              y3="-1.249045"
                              z3="1.273127"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.438912"
                              y3="-2.113049"
                              z3="0.406958"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.103554"
                              y3="-1.597106"
                              z3="-0.84284"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.532394"
                              y3="-1.789416"
                              z3="-1.751765"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.627041"
                              y3="-2.520652"
                              z3="-0.591435"/>
                        <atom elementType="C"
                              id="a29"
                              x3="4.135125"
                              y3="-0.52192"
                              z3="-1.218146"/>
                        <atom elementType="H"
                              id="a30"
                              x3="5.034856"
                              y3="-1.002623"
                              z3="-1.607098"/>
                        <atom elementType="N"
                              id="a31"
                              x3="4.534362"
                              y3="0.318862"
                              z3="-0.042474"/>
                        <atom elementType="H"
                              id="a32"
                              x3="3.62568"
                              y3="0.80408"
                              z3="0.237921"/>
                        <atom elementType="H"
                              id="a33"
                              x3="4.923997"
                              y3="-0.23038"
                              z3="0.718944"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.632557"
                              y3="0.429676"
                              z3="-2.31495"/>
                        <atom elementType="O"
                              id="a35"
                              x3="2.92001"
                              y3="0.062758"
                              z3="-3.204397"/>
                        <atom elementType="O"
                              id="a36"
                              x3="4.12401"
                              y3="1.652771"
                              z3="-2.155067"/>
                        <atom elementType="H"
                              id="a37"
                              x3="3.558585"
                              y3="2.288624"
                              z3="-2.667493"/>
                        <atom elementType="H"
                              id="a38"
                              x3="5.198618"
                              y3="1.035876"
                              z3="-0.329992"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-0.433727"
                              y3="2.958424"
                              z3="-1.858224"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-0.271051"
                              y3="3.635771"
                              z3="-1.128145"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.207855"
                              y3="3.33316"
                              z3="-3.237959"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.942456"
                              y3="2.853243"
                              z3="-3.881966"/>
                        <atom elementType="C"
                              id="a5"
                              x3="1.185207"
                              y3="2.94578"
                              z3="-3.70673"/>
                        <atom elementType="O"
                              id="a6"
                              x3="2.178049"
                              y3="3.133687"
                              z3="-3.034725"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.334511"
                              y3="1.642887"
                              z3="-1.552036"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.717707"
                              y3="1.199237"
                              z3="-0.126423"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.074475"
                              y3="0.795921"
                              z3="-2.383401"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.085183"
                              y3="0.032011"
                              z3="0.233048"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.727197"
                              y3="0.802074"
                              z3="-0.265399"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.866788"
                              y3="2.253935"
                              z3="0.971604"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.375834"
                              y3="-0.860592"
                              z3="0.202746"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.720479"
                              y3="2.876984"
                              z3="0.705286"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.110528"
                              y3="1.736064"
                              z3="1.898586"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.194465"
                              y3="2.427397"
                              z3="-4.922304"/>
                        <atom elementType="H"
                              id="a17"
                              x3="2.093418"
                              y3="2.148976"
                              z3="-5.14241"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.308264"
                              y3="4.414974"
                              z3="-3.332559"/>
                        <atom elementType="S"
                              id="a19"
                              x3="0.566778"
                              y3="3.345519"
                              z3="1.240194"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.119862"
                              y3="4.241727"
                              z3="1.960154"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.41927"
                              y3="0.034006"
                              z3="0.190024"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.062662"
                              y3="1.084719"
                              z3="0.071207"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.14193"
                              y3="-1.290407"
                              z3="0.326507"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.678229"
                              y3="-1.256923"
                              z3="1.280299"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.436498"
                              y3="-2.117413"
                              z3="0.407881"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.107852"
                              y3="-1.603921"
                              z3="-0.833942"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.540059"
                              y3="-1.801584"
                              z3="-1.743813"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.633606"
                              y3="-2.524843"
                              z3="-0.577488"/>
                        <atom elementType="C"
                              id="a29"
                              x3="4.137031"
                              y3="-0.527079"
                              z3="-1.210726"/>
                        <atom elementType="H"
                              id="a30"
                              x3="5.036788"
                              y3="-1.006728"
                              z3="-1.600938"/>
                        <atom elementType="N"
                              id="a31"
                              x3="4.536611"
                              y3="0.314739"
                              z3="-0.035931"/>
                        <atom elementType="H"
                              id="a32"
                              x3="3.627593"
                              y3="0.798911"
                              z3="0.245788"/>
                        <atom elementType="H"
                              id="a33"
                              x3="4.928211"
                              y3="-0.233621"
                              z3="0.725129"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.631077"
                              y3="0.421679"
                              z3="-2.308358"/>
                        <atom elementType="O"
                              id="a35"
                              x3="2.925808"
                              y3="0.048514"
                              z3="-3.20066"/>
                        <atom elementType="O"
                              id="a36"
                              x3="4.112664"
                              y3="1.64852"
                              z3="-2.145762"/>
                        <atom elementType="H"
                              id="a37"
                              x3="3.550969"
                              y3="2.280764"
                              z3="-2.66419"/>
                        <atom elementType="H"
                              id="a38"
                              x3="5.199413"
                              y3="1.032632"
                              z3="-0.32451"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-0.43768"
                              y3="2.961264"
                              z3="-1.859832"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-0.272664"
                              y3="3.637089"
                              z3="-1.128982"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.219924"
                              y3="3.338885"
                              z3="-3.239469"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.954126"
                              y3="2.855584"
                              z3="-3.881518"/>
                        <atom elementType="C"
                              id="a5"
                              x3="1.172323"
                              y3="2.960312"
                              z3="-3.716814"/>
                        <atom elementType="O"
                              id="a6"
                              x3="2.167017"
                              y3="3.129191"
                              z3="-3.043404"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.332907"
                              y3="1.645386"
                              z3="-1.556549"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.711832"
                              y3="1.199044"
                              z3="-0.130476"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.072806"
                              y3="0.80104"
                              z3="-2.390422"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.08609"
                              y3="0.026819"
                              z3="0.223658"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.723799"
                              y3="0.807024"
                              z3="-0.265858"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.852131"
                              y3="2.252295"
                              z3="0.970847"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.375449"
                              y3="-0.864855"
                              z3="0.17772"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.710843"
                              y3="2.872431"
                              z3="0.714457"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.08372"
                              y3="1.732876"
                              z3="1.900019"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.17762"
                              y3="2.473548"
                              z3="-4.945842"/>
                        <atom elementType="H"
                              id="a17"
                              x3="2.077528"
                              y3="2.210346"
                              z3="-5.180098"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.328273"
                              y3="4.420125"
                              z3="-3.33282"/>
                        <atom elementType="S"
                              id="a19"
                              x3="0.577722"
                              y3="3.352563"
                              z3="1.225167"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.113561"
                              y3="4.257948"
                              z3="1.928994"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.42049"
                              y3="0.026982"
                              z3="0.191648"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.065634"
                              y3="1.077962"
                              z3="0.085534"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.140599"
                              y3="-1.298674"
                              z3="0.330378"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.667286"
                              y3="-1.267605"
                              z3="1.28962"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.433172"
                              y3="-2.124784"
                              z3="0.403294"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.118094"
                              y3="-1.614196"
                              z3="-0.819793"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.559497"
                              y3="-1.824475"
                              z3="-1.732422"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.648735"
                              y3="-2.52877"
                              z3="-0.550725"/>
                        <atom elementType="C"
                              id="a29"
                              x3="4.14153"
                              y3="-0.533402"
                              z3="-1.198987"/>
                        <atom elementType="H"
                              id="a30"
                              x3="5.042578"
                              y3="-1.009406"
                              z3="-1.590633"/>
                        <atom elementType="N"
                              id="a31"
                              x3="4.538988"
                              y3="0.311396"
                              z3="-0.02576"/>
                        <atom elementType="H"
                              id="a32"
                              x3="3.628225"
                              y3="0.794161"
                              z3="0.255745"/>
                        <atom elementType="H"
                              id="a33"
                              x3="4.932043"
                              y3="-0.23494"
                              z3="0.73599"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.628097"
                              y3="0.409579"
                              z3="-2.298096"/>
                        <atom elementType="O"
                              id="a35"
                              x3="2.928494"
                              y3="0.026729"
                              z3="-3.190417"/>
                        <atom elementType="O"
                              id="a36"
                              x3="4.097547"
                              y3="1.641147"
                              z3="-2.1362"/>
                        <atom elementType="H"
                              id="a37"
                              x3="3.538877"
                              y3="2.268177"
                              z3="-2.662945"/>
                        <atom elementType="H"
                              id="a38"
                              x3="5.200168"
                              y3="1.030342"
                              z3="-0.315158"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-0.438906"
                              y3="2.963216"
                              z3="-1.859659"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-0.266902"
                              y3="3.635806"
                              z3="-1.127367"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.226113"
                              y3="3.344701"
                              z3="-3.238607"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.962294"
                              y3="2.862734"
                              z3="-3.879444"/>
                        <atom elementType="C"
                              id="a5"
                              x3="1.164143"
                              y3="2.969703"
                              z3="-3.724109"/>
                        <atom elementType="O"
                              id="a6"
                              x3="2.161656"
                              y3="3.123814"
                              z3="-3.051639"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.334585"
                              y3="1.646166"
                              z3="-1.560577"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.709457"
                              y3="1.197713"
                              z3="-0.134045"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.078885"
                              y3="0.80354"
                              z3="-2.397399"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.085418"
                              y3="0.021955"
                              z3="0.215339"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.723369"
                              y3="0.809667"
                              z3="-0.265852"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.841749"
                              y3="2.249466"
                              z3="0.970225"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.37639"
                              y3="-0.869021"
                              z3="0.159383"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.703429"
                              y3="2.868554"
                              z3="0.721745"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.064987"
                              y3="1.728617"
                              z3="1.900608"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.164148"
                              y3="2.5063"
                              z3="-4.962498"/>
                        <atom elementType="H"
                              id="a17"
                              x3="2.064486"
                              y3="2.254779"
                              z3="-5.208736"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.336086"
                              y3="4.426038"
                              z3="-3.329513"/>
                        <atom elementType="S"
                              id="a19"
                              x3="0.586687"
                              y3="3.354205"
                              z3="1.214576"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.107356"
                              y3="4.268079"
                              z3="1.904568"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.419906"
                              y3="0.021455"
                              z3="0.19024"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.06548"
                              y3="1.072957"
                              z3="0.092093"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.139015"
                              y3="-1.304339"
                              z3="0.332543"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.656898"
                              y3="-1.273021"
                              z3="1.296591"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.430959"
                              y3="-2.130424"
                              z3="0.39927"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.127583"
                              y3="-1.621689"
                              z3="-0.807591"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.577775"
                              y3="-1.84435"
                              z3="-1.722554"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.663236"
                              y3="-2.529747"
                              z3="-0.526493"/>
                        <atom elementType="C"
                              id="a29"
                              x3="4.144744"
                              y3="-0.536798"
                              z3="-1.18991"/>
                        <atom elementType="H"
                              id="a30"
                              x3="5.047412"
                              y3="-1.009079"
                              z3="-1.582323"/>
                        <atom elementType="N"
                              id="a31"
                              x3="4.540038"
                              y3="0.311727"
                              z3="-0.018638"/>
                        <atom elementType="H"
                              id="a32"
                              x3="3.628339"
                              y3="0.79269"
                              z3="0.262004"/>
                        <atom elementType="H"
                              id="a33"
                              x3="4.934026"
                              y3="-0.232242"
                              z3="0.744343"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.623907"
                              y3="0.400747"
                              z3="-2.290138"/>
                        <atom elementType="O"
                              id="a35"
                              x3="2.922273"
                              y3="0.011785"
                              z3="-3.17809"/>
                        <atom elementType="O"
                              id="a36"
                              x3="4.089713"
                              y3="1.63441"
                              z3="-2.134185"/>
                        <atom elementType="H"
                              id="a37"
                              x3="3.531434"
                              y3="2.257577"
                              z3="-2.665185"/>
                        <atom elementType="H"
                              id="a38"
                              x3="5.199873"
                              y3="1.031449"
                              z3="-0.309124"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-0.436699"
                              y3="2.966487"
                              z3="-1.858348"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-0.253264"
                              y3="3.633567"
                              z3="-1.123683"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.229702"
                              y3="3.353451"
                              z3="-3.236158"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.970153"
                              y3="2.875955"
                              z3="-3.87544"/>
                        <atom elementType="C"
                              id="a5"
                              x3="1.156881"
                              y3="2.980737"
                              z3="-3.733425"/>
                        <atom elementType="O"
                              id="a6"
                              x3="2.158577"
                              y3="3.115168"
                              z3="-3.063347"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.337681"
                              y3="1.647218"
                              z3="-1.566167"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.707865"
                              y3="1.195082"
                              z3="-0.139563"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.091397"
                              y3="0.806854"
                              z3="-2.407834"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.084874"
                              y3="0.016189"
                              z3="0.204232"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.723367"
                              y3="0.810386"
                              z3="-0.268273"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.832839"
                              y3="2.243833"
                              z3="0.968894"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.377134"
                              y3="-0.874245"
                              z3="0.141717"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.6969"
                              y3="2.862591"
                              z3="0.728407"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.048943"
                              y3="1.720177"
                              z3="1.899361"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.148978"
                              y3="2.547012"
                              z3="-4.982968"/>
                        <atom elementType="H"
                              id="a17"
                              x3="2.048771"
                              y3="2.308925"
                              z3="-5.243773"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.338633"
                              y3="4.435321"
                              z3="-3.32282"/>
                        <atom elementType="S"
                              id="a19"
                              x3="0.594484"
                              y3="3.351767"
                              z3="1.206844"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.102296"
                              y3="4.272795"
                              z3="1.88442"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.419232"
                              y3="0.015916"
                              z3="0.18722"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.064411"
                              y3="1.068398"
                              z3="0.094682"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.138324"
                              y3="-1.308934"
                              z3="0.337585"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.646612"
                              y3="-1.273458"
                              z3="1.306607"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.430349"
                              y3="-2.135364"
                              z3="0.400472"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.139181"
                              y3="-1.630563"
                              z3="-0.790506"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.599202"
                              y3="-1.869877"
                              z3="-1.707034"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.681312"
                              y3="-2.529808"
                              z3="-0.493783"/>
                        <atom elementType="C"
                              id="a29"
                              x3="4.147848"
                              y3="-0.541082"
                              z3="-1.179447"/>
                        <atom elementType="H"
                              id="a30"
                              x3="5.052575"
                              y3="-1.009085"
                              z3="-1.572267"/>
                        <atom elementType="N"
                              id="a31"
                              x3="4.540519"
                              y3="0.314674"
                              z3="-0.01261"/>
                        <atom elementType="H"
                              id="a32"
                              x3="3.626626"
                              y3="0.793441"
                              z3="0.266332"/>
                        <atom elementType="H"
                              id="a33"
                              x3="4.936807"
                              y3="-0.224392"
                              z3="0.752655"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.616845"
                              y3="0.387909"
                              z3="-2.282055"/>
                        <atom elementType="O"
                              id="a35"
                              x3="2.906543"
                              y3="-0.007593"
                              z3="-3.159938"/>
                        <atom elementType="O"
                              id="a36"
                              x3="4.08439"
                              y3="1.622667"
                              z3="-2.139696"/>
                        <atom elementType="H"
                              id="a37"
                              x3="3.524496"
                              y3="2.24163"
                              z3="-2.673816"/>
                        <atom elementType="H"
                              id="a38"
                              x3="5.197675"
                              y3="1.035391"
                              z3="-0.306624"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-0.427983"
                              y3="2.972523"
                              z3="-1.855564"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-0.226382"
                              y3="3.62987"
                              z3="-1.116668"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.230936"
                              y3="3.369105"
                              z3="-3.2313"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.97911"
                              y3="2.899979"
                              z3="-3.867848"/>
                        <atom elementType="C"
                              id="a5"
                              x3="1.148922"
                              y3="2.999245"
                              z3="-3.748404"/>
                        <atom elementType="O"
                              id="a6"
                              x3="2.157572"
                              y3="3.101179"
                              z3="-3.083529"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.342751"
                              y3="1.649225"
                              z3="-1.57579"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.706661"
                              y3="1.190211"
                              z3="-0.149821"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.115454"
                              y3="0.812642"
                              z3="-2.426157"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.084998"
                              y3="0.008592"
                              z3="0.186892"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.723278"
                              y3="0.807978"
                              z3="-0.276279"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.825784"
                              y3="2.233238"
                              z3="0.965142"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.377136"
                              y3="-0.881616"
                              z3="0.122382"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.69123"
                              y3="2.852893"
                              z3="0.732494"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.036969"
                              y3="1.70439"
                              z3="1.893802"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.127464"
                              y3="2.612595"
                              z3="-5.013864"/>
                        <atom elementType="H"
                              id="a17"
                              x3="2.025713"
                              y3="2.393199"
                              z3="-5.29612"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.337196"
                              y3="4.452002"
                              z3="-3.310034"/>
                        <atom elementType="S"
                              id="a19"
                              x3="0.600717"
                              y3="3.342676"
                              z3="1.20343"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.099235"
                              y3="4.268042"
                              z3="1.871766"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.419039"
                              y3="0.009917"
                              z3="0.181094"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.062933"
                              y3="1.063593"
                              z3="0.090313"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.138949"
                              y3="-1.31235"
                              z3="0.34934"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.634487"
                              y3="-1.265566"
                              z3="1.3245"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.431886"
                              y3="-2.139582"
                              z3="0.411712"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.156303"
                              y3="-1.643905"
                              z3="-0.760872"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.629561"
                              y3="-1.910264"
                              z3="-1.677549"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.708139"
                              y3="-2.528734"
                              z3="-0.4395"/>
                        <atom elementType="C"
                              id="a29"
                              x3="4.151681"
                              y3="-0.54904"
                              z3="-1.164549"/>
                        <atom elementType="H"
                              id="a30"
                              x3="5.05905"
                              y3="-1.011658"
                              z3="-1.557752"/>
                        <atom elementType="N"
                              id="a31"
                              x3="4.542241"
                              y3="0.321544"
                              z3="-0.007843"/>
                        <atom elementType="H"
                              id="a32"
                              x3="3.626623"
                              y3="0.79679"
                              z3="0.268755"/>
                        <atom elementType="H"
                              id="a33"
                              x3="4.94428"
                              y3="-0.207014"
                              z3="0.761775"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.603849"
                              y3="0.364233"
                              z3="-2.272032"/>
                        <atom elementType="O"
                              id="a35"
                              x3="2.875002"
                              y3="-0.041365"
                              z3="-3.129519"/>
                        <atom elementType="O"
                              id="a36"
                              x3="4.079522"
                              y3="1.599111"
                              z3="-2.157326"/>
                        <atom elementType="H"
                              id="a37"
                              x3="3.516027"
                              y3="2.212014"
                              z3="-2.693773"/>
                        <atom elementType="H"
                              id="a38"
                              x3="5.193786"
                              y3="1.043449"
                              z3="-0.311453"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-0.411976"
                              y3="2.979617"
                              z3="-1.852243"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-0.192726"
                              y3="3.625848"
                              z3="-1.108383"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.227984"
                              y3="3.38793"
                              z3="-3.225431"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.98548"
                              y3="2.928609"
                              z3="-3.858188"/>
                        <atom elementType="C"
                              id="a5"
                              x3="1.1432"
                              y3="3.021701"
                              z3="-3.766649"/>
                        <atom elementType="O"
                              id="a6"
                              x3="2.159444"
                              y3="3.084036"
                              z3="-3.109101"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.346193"
                              y3="1.651894"
                              z3="-1.587131"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.705516"
                              y3="1.184369"
                              z3="-0.162828"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.142381"
                              y3="0.820053"
                              z3="-2.447618"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.087771"
                              y3="0.002517"
                              z3="0.16906"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.72149"
                              y3="0.801079"
                              z3="-0.290712"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.826345"
                              y3="2.220448"
                              z3="0.958494"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.374135"
                              y3="-0.888185"
                              z3="0.110683"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.690114"
                              y3="2.842826"
                              z3="0.727123"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.04108"
                              y3="1.685648"
                              z3="1.882941"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.105868"
                              y3="2.690646"
                              z3="-5.048137"/>
                        <atom elementType="H"
                              id="a17"
                              x3="2.001115"
                              y3="2.489482"
                              z3="-5.352304"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.331462"
                              y3="4.471962"
                              z3="-3.29406"/>
                        <atom elementType="S"
                              id="a19"
                              x3="0.600379"
                              y3="3.326837"
                              z3="1.210448"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.101678"
                              y3="4.248854"
                              z3="1.881179"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.421239"
                              y3="0.006491"
                              z3="0.175041"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.063546"
                              y3="1.061184"
                              z3="0.079948"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.142163"
                              y3="-1.311992"
                              z3="0.367333"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.626699"
                              y3="-1.248487"
                              z3="1.34707"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.436189"
                              y3="-2.13971"
                              z3="0.434978"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.173953"
                              y3="-1.658167"
                              z3="-0.724924"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.65875"
                              y3="-1.955497"
                              z3="-1.638522"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.735992"
                              y3="-2.52621"
                              z3="-0.376401"/>
                        <atom elementType="C"
                              id="a29"
                              x3="4.154798"
                              y3="-0.559853"
                              z3="-1.150026"/>
                        <atom elementType="H"
                              id="a30"
                              x3="5.063946"
                              y3="-1.018375"
                              z3="-1.544031"/>
                        <atom elementType="N"
                              id="a31"
                              x3="4.545215"
                              y3="0.330295"
                              z3="-0.008141"/>
                        <atom elementType="H"
                              id="a32"
                              x3="3.627015"
                              y3="0.802751"
                              z3="0.266174"/>
                        <atom elementType="H"
                              id="a33"
                              x3="4.95586"
                              y3="-0.18378"
                              z3="0.766717"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.587217"
                              y3="0.333659"
                              z3="-2.263714"/>
                        <atom elementType="O"
                              id="a35"
                              x3="2.833578"
                              y3="-0.082734"
                              z3="-3.093711"/>
                        <atom elementType="O"
                              id="a36"
                              x3="4.076212"
                              y3="1.566676"
                              z3="-2.185786"/>
                        <atom elementType="H"
                              id="a37"
                              x3="3.507824"
                              y3="2.174084"
                              z3="-2.722744"/>
                        <atom elementType="H"
                              id="a38"
                              x3="5.189224"
                              y3="1.052634"
                              z3="-0.32655"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-0.398564"
                              y3="2.982963"
                              z3="-1.849684"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-0.174085"
                              y3="3.624346"
                              z3="-1.103155"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.220929"
                              y3="3.396871"
                              z3="-3.221783"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.983294"
                              y3="2.942639"
                              z3="-3.852449"/>
                        <atom elementType="C"
                              id="a5"
                              x3="1.145718"
                              y3="3.030619"
                              z3="-3.773687"/>
                        <atom elementType="O"
                              id="a6"
                              x3="2.164814"
                              y3="3.07646"
                              z3="-3.119384"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.348149"
                              y3="1.653214"
                              z3="-1.591427"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.707463"
                              y3="1.181767"
                              z3="-0.168437"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.159156"
                              y3="0.823045"
                              z3="-2.456763"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.090239"
                              y3="0.003442"
                              z3="0.165329"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.720964"
                              y3="0.793451"
                              z3="-0.30074"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.838089"
                              y3="2.215083"
                              z3="0.953796"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.371041"
                              y3="-0.888324"
                              z3="0.120291"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.696394"
                              y3="2.841661"
                              z3="0.713281"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.066109"
                              y3="1.678526"
                              z3="1.874083"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.101681"
                              y3="2.718762"
                              z3="-5.059888"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.994866"
                              y3="2.516613"
                              z3="-5.369859"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.322217"
                              y3="4.481497"
                              z3="-3.285025"/>
                        <atom elementType="S"
                              id="a19"
                              x3="0.591241"
                              y3="3.312842"
                              z3="1.22703"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.109035"
                              y3="4.223981"
                              z3="1.914309"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.423589"
                              y3="0.009757"
                              z3="0.171525"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.064892"
                              y3="1.064054"
                              z3="0.065347"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.14576"
                              y3="-1.306117"
                              z3="0.377702"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.629533"
                              y3="-1.231576"
                              z3="1.357042"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.440606"
                              y3="-2.133815"
                              z3="0.453748"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.179197"
                              y3="-1.662106"
                              z3="-0.709908"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.664812"
                              y3="-1.972104"
                              z3="-1.619722"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.74464"
                              y3="-2.523816"
                              z3="-0.351233"/>
                        <atom elementType="C"
                              id="a29"
                              x3="4.155449"
                              y3="-0.565212"
                              z3="-1.147955"/>
                        <atom elementType="H"
                              id="a30"
                              x3="5.064425"
                              y3="-1.024352"
                              z3="-1.541716"/>
                        <atom elementType="N"
                              id="a31"
                              x3="4.547996"
                              y3="0.335784"
                              z3="-0.015092"/>
                        <atom elementType="H"
                              id="a32"
                              x3="3.630188"
                              y3="0.80794"
                              z3="0.258317"/>
                        <atom elementType="H"
                              id="a33"
                              x3="4.963589"
                              y3="-0.169974"
                              z3="0.762618"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.580577"
                              y3="0.319067"
                              z3="-2.265304"/>
                        <atom elementType="O"
                              id="a35"
                              x3="2.813135"
                              y3="-0.1005"
                              z3="-3.080884"/>
                        <atom elementType="O"
                              id="a36"
                              x3="4.079996"
                              y3="1.549158"
                              z3="-2.20667"/>
                        <atom elementType="H"
                              id="a37"
                              x3="3.50894"
                              y3="2.156271"
                              z3="-2.74063"/>
                        <atom elementType="H"
                              id="a38"
                              x3="5.188247"
                              y3="1.057224"
                              z3="-0.343168"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-0.383481"
                              y3="2.98553"
                              z3="-1.846886"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-0.163132"
                              y3="3.62525"
                              z3="-1.097882"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.21297"
                              y3="3.403825"
                              z3="-3.218148"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.978103"
                              y3="2.951223"
                              z3="-3.846747"/>
                        <atom elementType="C"
                              id="a5"
                              x3="1.150188"
                              y3="3.04009"
                              z3="-3.779554"/>
                        <atom elementType="O"
                              id="a6"
                              x3="2.171212"
                              y3="3.06817"
                              z3="-3.127824"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.345464"
                              y3="1.654648"
                              z3="-1.593583"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.70932"
                              y3="1.17981"
                              z3="-0.172821"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.165432"
                              y3="0.826239"
                              z3="-2.462445"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.094868"
                              y3="0.008049"
                              z3="0.167963"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.718438"
                              y3="0.78308"
                              z3="-0.313745"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.858351"
                              y3="2.211943"
                              z3="0.94727"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.365021"
                              y3="-0.885158"
                              z3="0.142572"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.707333"
                              y3="2.844264"
                              z3="0.688763"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.109048"
                              y3="1.67568"
                              z3="1.861869"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.100525"
                              y3="2.749978"
                              z3="-5.070818"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.991368"
                              y3="2.547076"
                              z3="-5.385806"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.316013"
                              y3="4.4886"
                              z3="-3.277286"/>
                        <atom elementType="S"
                              id="a19"
                              x3="0.574399"
                              y3="3.296187"
                              z3="1.252235"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.122969"
                              y3="4.189091"
                              z3="1.965912"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.428266"
                              y3="0.017084"
                              z3="0.17113"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.068487"
                              y3="1.070193"
                              z3="0.048618"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.15199"
                              y3="-1.295833"
                              z3="0.391623"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.640441"
                              y3="-1.208637"
                              z3="1.36759"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.447542"
                              y3="-2.122746"
                              z3="0.481741"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.180336"
                              y3="-1.664919"
                              z3="-0.696477"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.661467"
                              y3="-1.983942"
                              z3="-1.600622"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.746488"
                              y3="-2.523381"
                              z3="-0.331128"/>
                        <atom elementType="C"
                              id="a29"
                              x3="4.155776"
                              y3="-0.573408"
                              z3="-1.149252"/>
                        <atom elementType="H"
                              id="a30"
                              x3="5.06335"
                              y3="-1.036782"
                              z3="-1.541316"/>
                        <atom elementType="N"
                              id="a31"
                              x3="4.552117"
                              y3="0.339219"
                              z3="-0.026917"/>
                        <atom elementType="H"
                              id="a32"
                              x3="3.635012"
                              y3="0.81381"
                              z3="0.245011"/>
                        <atom elementType="H"
                              id="a33"
                              x3="4.972067"
                              y3="-0.157653"
                              z3="0.754158"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.577695"
                              y3="0.30121"
                              z3="-2.272701"/>
                        <atom elementType="O"
                              id="a35"
                              x3="2.801935"
                              y3="-0.122126"
                              z3="-3.077912"/>
                        <atom elementType="O"
                              id="a36"
                              x3="4.085557"
                              y3="1.529003"
                              z3="-2.229938"/>
                        <atom elementType="H"
                              id="a37"
                              x3="3.512926"
                              y3="2.13654"
                              z3="-2.760747"/>
                        <atom elementType="H"
                              id="a38"
                              x3="5.189705"
                              y3="1.057935"
                              z3="-0.366045"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-0.377949"
                              y3="2.986436"
                              z3="-1.84552"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-0.160043"
                              y3="3.625116"
                              z3="-1.095055"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.211097"
                              y3="3.408044"
                              z3="-3.215982"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.976984"
                              y3="2.955705"
                              z3="-3.843978"/>
                        <atom elementType="C"
                              id="a5"
                              x3="1.150559"
                              y3="3.047157"
                              z3="-3.782491"/>
                        <atom elementType="O"
                              id="a6"
                              x3="2.172671"
                              y3="3.063579"
                              z3="-3.132351"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.344524"
                              y3="1.654964"
                              z3="-1.594995"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.710275"
                              y3="1.178508"
                              z3="-0.17517"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.167806"
                              y3="0.827703"
                              z3="-2.465571"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.096313"
                              y3="0.00935"
                              z3="0.168609"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.717747"
                              y3="0.778767"
                              z3="-0.319357"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.865752"
                              y3="2.210297"
                              z3="0.94413"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.362788"
                              y3="-0.884436"
                              z3="0.150679"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.710611"
                              y3="2.845407"
                              z3="0.678851"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.125363"
                              y3="1.674535"
                              z3="1.856545"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.097772"
                              y3="2.772623"
                              z3="-5.077191"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.987837"
                              y3="2.571647"
                              z3="-5.396163"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.316259"
                              y3="4.492759"
                              z3="-3.272733"/>
                        <atom elementType="S"
                              id="a19"
                              x3="0.56894"
                              y3="3.288269"
                              z3="1.260982"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.126876"
                              y3="4.175575"
                              z3="1.983113"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.429781"
                              y3="0.019597"
                              z3="0.17026"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.069272"
                              y3="1.072175"
                              z3="0.040591"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.154353"
                              y3="-1.29168"
                              z3="0.398238"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.64329"
                              y3="-1.198448"
                              z3="1.373425"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.450354"
                              y3="-2.118388"
                              z3="0.493807"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.182237"
                              y3="-1.667238"
                              z3="-0.688005"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.663161"
                              y3="-1.992144"
                              z3="-1.589945"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.748851"
                              y3="-2.523187"
                              z3="-0.317454"/>
                        <atom elementType="C"
                              id="a29"
                              x3="4.156976"
                              y3="-0.578217"
                              z3="-1.1480"/>
                        <atom elementType="H"
                              id="a30"
                              x3="5.064273"
                              y3="-1.043538"
                              z3="-1.538415"/>
                        <atom elementType="N"
                              id="a31"
                              x3="4.554265"
                              y3="0.340922"
                              z3="-0.031233"/>
                        <atom elementType="H"
                              id="a32"
                              x3="3.638009"
                              y3="0.817268"
                              z3="0.238389"/>
                        <atom elementType="H"
                              id="a33"
                              x3="4.974667"
                              y3="-0.151303"
                              z3="0.75255"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.577561"
                              y3="0.290034"
                              z3="-2.275738"/>
                        <atom elementType="O"
                              id="a35"
                              x3="2.801654"
                              y3="-0.138335"
                              z3="-3.078037"/>
                        <atom elementType="O"
                              id="a36"
                              x3="4.085342"
                              y3="1.518179"
                              z3="-2.239747"/>
                        <atom elementType="H"
                              id="a37"
                              x3="3.512873"
                              y3="2.123965"
                              z3="-2.771965"/>
                        <atom elementType="H"
                              id="a38"
                              x3="5.191706"
                              y3="1.057475"
                              z3="-0.375218"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-0.371706"
                              y3="2.987227"
                              z3="-1.843918"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-0.156306"
                              y3="3.623696"
                              z3="-1.09103"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.210867"
                              y3="3.415303"
                              z3="-3.212661"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.978328"
                              y3="2.964311"
                              z3="-3.839886"/>
                        <atom elementType="C"
                              id="a5"
                              x3="1.14803"
                              y3="3.059963"
                              z3="-3.788746"/>
                        <atom elementType="O"
                              id="a6"
                              x3="2.171808"
                              y3="3.053075"
                              z3="-3.141663"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.342423"
                              y3="1.654798"
                              z3="-1.598133"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.710634"
                              y3="1.176073"
                              z3="-0.179588"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.168949"
                              y3="0.829685"
                              z3="-2.471244"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.098596"
                              y3="0.009938"
                              z3="0.168047"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.716278"
                              y3="0.773154"
                              z3="-0.32757"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.872865"
                              y3="2.207349"
                              z3="0.939016"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.359534"
                              y3="-0.884462"
                              z3="0.15894"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.712488"
                              y3="2.846351"
                              z3="0.666473"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.142878"
                              y3="1.672114"
                              z3="1.848716"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.090026"
                              y3="2.817702"
                              z3="-5.090057"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.978577"
                              y3="2.622219"
                              z3="-5.416426"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.319168"
                              y3="4.499967"
                              z3="-3.264744"/>
                        <atom elementType="S"
                              id="a19"
                              x3="0.564898"
                              y3="3.276769"
                              z3="1.269476"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.128797"
                              y3="4.160076"
                              z3="1.998486"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.432069"
                              y3="0.021618"
                              z3="0.169297"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.070498"
                              y3="1.07375"
                              z3="0.031272"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.157334"
                              y3="-1.287347"
                              z3="0.408428"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.644825"
                              y3="-1.185598"
                              z3="1.383501"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.453659"
                              y3="-2.113596"
                              z3="0.510115"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.187086"
                              y3="-1.672177"
                              z3="-0.672718"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.669793"
                              y3="-2.007901"
                              z3="-1.571696"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.755213"
                              y3="-2.522822"
                              z3="-0.292361"/>
                        <atom elementType="C"
                              id="a29"
                              x3="4.15961"
                              y3="-0.586037"
                              z3="-1.143476"/>
                        <atom elementType="H"
                              id="a30"
                              x3="5.067072"
                              y3="-1.053548"
                              z3="-1.530878"/>
                        <atom elementType="N"
                              id="a31"
                              x3="4.556647"
                              y3="0.343381"
                              z3="-0.035208"/>
                        <atom elementType="H"
                              id="a32"
                              x3="3.639964"
                              y3="0.822651"
                              z3="0.229412"/>
                        <atom elementType="H"
                              id="a33"
                              x3="4.976212"
                              y3="-0.141707"
                              z3="0.753443"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.577378"
                              y3="0.271053"
                              z3="-2.278332"/>
                        <atom elementType="O"
                              id="a35"
                              x3="2.802442"
                              y3="-0.166585"
                              z3="-3.076347"/>
                        <atom elementType="O"
                              id="a36"
                              x3="4.082778"
                              y3="1.500527"
                              z3="-2.253015"/>
                        <atom elementType="H"
                              id="a37"
                              x3="3.510595"
                              y3="2.101889"
                              z3="-2.789704"/>
                        <atom elementType="H"
                              id="a38"
                              x3="5.194749"
                              y3="1.056281"
                              z3="-0.385366"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-0.370897"
                              y3="2.987102"
                              z3="-1.843104"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-0.154014"
                              y3="3.621819"
                              z3="-1.089181"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.21136"
                              y3="3.418286"
                              z3="-3.210943"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.9799"
                              y3="2.969252"
                              z3="-3.838311"/>
                        <atom elementType="C"
                              id="a5"
                              x3="1.146349"
                              y3="3.064013"
                              z3="-3.790473"/>
                        <atom elementType="O"
                              id="a6"
                              x3="2.170621"
                              y3="3.04757"
                              z3="-3.144554"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.34335"
                              y3="1.654205"
                              z3="-1.59932"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.711403"
                              y3="1.174997"
                              z3="-0.180835"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.171906"
                              y3="0.829711"
                              z3="-2.473322"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.098325"
                              y3="0.009401"
                              z3="0.167477"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.716911"
                              y3="0.771811"
                              z3="-0.328852"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.873611"
                              y3="2.206218"
                              z3="0.937823"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.359657"
                              y3="-0.885093"
                              z3="0.160863"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.711886"
                              y3="2.846684"
                              z3="0.664611"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.14542"
                              y3="1.671161"
                              z3="1.847095"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.086401"
                              y3="2.833784"
                              z3="-5.094053"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.974038"
                              y3="2.637797"
                              z3="-5.422722"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.319448"
                              y3="4.50309"
                              z3="-3.260507"/>
                        <atom elementType="S"
                              id="a19"
                              x3="0.565838"
                              y3="3.272817"
                              z3="1.270047"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.12682"
                              y3="4.157733"
                              z3="1.998087"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.431827"
                              y3="0.021505"
                              z3="0.167476"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.069631"
                              y3="1.07359"
                              z3="0.026437"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.157515"
                              y3="-1.286579"
                              z3="0.410275"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.642962"
                              y3="-1.182399"
                              z3="1.386126"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.454045"
                              y3="-2.112937"
                              z3="0.512438"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.189666"
                              y3="-1.673666"
                              z3="-0.667751"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.674396"
                              y3="-2.013449"
                              z3="-1.566352"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.758452"
                              y3="-2.522073"
                              z3="-0.283399"/>
                        <atom elementType="C"
                              id="a29"
                              x3="4.161377"
                              y3="-0.587987"
                              z3="-1.141059"/>
                        <atom elementType="H"
                              id="a30"
                              x3="5.069614"
                              y3="-1.05575"
                              z3="-1.526326"/>
                        <atom elementType="N"
                              id="a31"
                              x3="4.55661"
                              y3="0.345099"
                              z3="-0.035214"/>
                        <atom elementType="H"
                              id="a32"
                              x3="3.6397"
                              y3="0.825181"
                              z3="0.226146"/>
                        <atom elementType="H"
                              id="a33"
                              x3="4.974198"
                              y3="-0.137682"
                              z3="0.755909"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.578947"
                              y3="0.264849"
                              z3="-2.278952"/>
                        <atom elementType="O"
                              id="a35"
                              x3="2.805144"
                              y3="-0.176329"
                              z3="-3.07612"/>
                        <atom elementType="O"
                              id="a36"
                              x3="4.082808"
                              y3="1.494957"
                              z3="-2.257079"/>
                        <atom elementType="H"
                              id="a37"
                              x3="3.510885"
                              y3="2.09388"
                              z3="-2.796399"/>
                        <atom elementType="H"
                              id="a38"
                              x3="5.195872"
                              y3="1.056572"
                              z3="-0.386126"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-0.371196"
                              y3="2.987093"
                              z3="-1.842515"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-0.152069"
                              y3="3.620402"
                              z3="-1.088025"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.211852"
                              y3="3.41999"
                              z3="-3.209788"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.981466"
                              y3="2.973092"
                              z3="-3.837366"/>
                        <atom elementType="C"
                              id="a5"
                              x3="1.144906"
                              y3="3.065108"
                              z3="-3.791238"/>
                        <atom elementType="O"
                              id="a6"
                              x3="2.169332"
                              y3="3.042177"
                              z3="-3.145895"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.344049"
                              y3="1.653894"
                              z3="-1.600002"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.711767"
                              y3="1.174393"
                              z3="-0.181517"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.173536"
                              y3="0.829838"
                              z3="-2.474537"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.098113"
                              y3="0.008877"
                              z3="0.166804"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.717341"
                              y3="0.771294"
                              z3="-0.329236"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.873389"
                              y3="2.205512"
                              z3="0.937326"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.359965"
                              y3="-0.885573"
                              z3="0.161689"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.711248"
                              y3="2.846614"
                              z3="0.66438"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.14544"
                              y3="1.670401"
                              z3="1.846496"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.083762"
                              y3="2.842394"
                              z3="-5.096171"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.970476"
                              y3="2.644986"
                              z3="-5.426255"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.318596"
                              y3="4.50501"
                              z3="-3.257726"/>
                        <atom elementType="S"
                              id="a19"
                              x3="0.566903"
                              y3="3.271014"
                              z3="1.26956"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.125371"
                              y3="4.157514"
                              z3="1.996039"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.431584"
                              y3="0.021175"
                              z3="0.166219"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.06898"
                              y3="1.07337"
                              z3="0.023768"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.157519"
                              y3="-1.286447"
                              z3="0.410747"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.641688"
                              y3="-1.181146"
                              z3="1.387119"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.454155"
                              y3="-2.112894"
                              z3="0.512854"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.191179"
                              y3="-1.674343"
                              z3="-0.665549"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.677109"
                              y3="-2.015868"
                              z3="-1.564166"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.76021"
                              y3="-2.52173"
                              z3="-0.279326"/>
                        <atom elementType="C"
                              id="a29"
                              x3="4.162588"
                              y3="-0.588704"
                              z3="-1.139486"/>
                        <atom elementType="H"
                              id="a30"
                              x3="5.071557"
                              y3="-1.056398"
                              z3="-1.523098"/>
                        <atom elementType="N"
                              id="a31"
                              x3="4.555937"
                              y3="0.346234"
                              z3="-0.034566"/>
                        <atom elementType="H"
                              id="a32"
                              x3="3.638177"
                              y3="0.82653"
                              z3="0.224547"/>
                        <atom elementType="H"
                              id="a33"
                              x3="4.972091"
                              y3="-0.135352"
                              z3="0.758035"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.580478"
                              y3="0.261984"
                              z3="-2.279109"/>
                        <atom elementType="O"
                              id="a35"
                              x3="2.806531"
                              y3="-0.180331"
                              z3="-3.075477"/>
                        <atom elementType="O"
                              id="a36"
                              x3="4.084468"
                              y3="1.492107"
                              z3="-2.259477"/>
                        <atom elementType="H"
                              id="a37"
                              x3="3.512322"
                              y3="2.089754"
                              z3="-2.799885"/>
                        <atom elementType="H"
                              id="a38"
                              x3="5.195858"
                              y3="1.057172"
                              z3="-0.385319"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-0.37163"
                              y3="2.987337"
                              z3="-1.842014"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-0.1504"
                              y3="3.619652"
                              z3="-1.087261"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.21166"
                              y3="3.420844"
                              z3="-3.209048"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.982165"
                              y3="2.975817"
                              z3="-3.836851"/>
                        <atom elementType="C"
                              id="a5"
                              x3="1.144461"
                              y3="3.063893"
                              z3="-3.790798"/>
                        <atom elementType="O"
                              id="a6"
                              x3="2.168917"
                              y3="3.038889"
                              z3="-3.14564"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.34513"
                              y3="1.65395"
                              z3="-1.600209"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.712254"
                              y3="1.174227"
                              z3="-0.181632"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.175623"
                              y3="0.830119"
                              z3="-2.475125"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.097704"
                              y3="0.008619"
                              z3="0.166231"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.717943"
                              y3="0.771265"
                              z3="-0.328907"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.873203"
                              y3="2.2052"
                              z3="0.937462"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.360477"
                              y3="-0.88578"
                              z3="0.161805"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.711197"
                              y3="2.846367"
                              z3="0.66511"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.144708"
                              y3="1.669945"
                              z3="1.846714"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.082556"
                              y3="2.842028"
                              z3="-5.095866"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.968438"
                              y3="2.641938"
                              z3="-5.426388"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.316391"
                              y3="4.506093"
                              z3="-3.256207"/>
                        <atom elementType="S"
                              id="a19"
                              x3="0.567234"
                              y3="3.27077"
                              z3="1.269046"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.125024"
                              y3="4.157919"
                              z3="1.994756"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.431164"
                              y3="0.021044"
                              z3="0.165207"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.068344"
                              y3="1.07332"
                              z3="0.022298"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.157333"
                              y3="-1.286408"
                              z3="0.410006"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.641035"
                              y3="-1.180971"
                              z3="1.386603"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.454116"
                              y3="-2.113015"
                              z3="0.511831"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.191564"
                              y3="-1.674059"
                              z3="-0.665826"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.677902"
                              y3="-2.015339"
                              z3="-1.564769"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.760388"
                              y3="-2.521551"
                              z3="-0.279542"/>
                        <atom elementType="C"
                              id="a29"
                              x3="4.163224"
                              y3="-0.588314"
                              z3="-1.139042"/>
                        <atom elementType="H"
                              id="a30"
                              x3="5.072681"
                              y3="-1.055847"
                              z3="-1.521692"/>
                        <atom elementType="N"
                              id="a31"
                              x3="4.555351"
                              y3="0.346966"
                              z3="-0.033961"/>
                        <atom elementType="H"
                              id="a32"
                              x3="3.637244"
                              y3="0.826966"
                              z3="0.224222"/>
                        <atom elementType="H"
                              id="a33"
                              x3="4.970887"
                              y3="-0.134339"
                              z3="0.759135"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.581876"
                              y3="0.262112"
                              z3="-2.279225"/>
                        <atom elementType="O"
                              id="a35"
                              x3="2.807516"
                              y3="-0.179848"
                              z3="-3.075379"/>
                        <atom elementType="O"
                              id="a36"
                              x3="4.086737"
                              y3="1.491936"
                              z3="-2.260257"/>
                        <atom elementType="H"
                              id="a37"
                              x3="3.514373"
                              y3="2.089377"
                              z3="-2.80067"/>
                        <atom elementType="H"
                              id="a38"
                              x3="5.195397"
                              y3="1.05802"
                              z3="-0.384264"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-0.371198"
                              y3="2.988026"
                              z3="-1.841555"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-0.148824"
                              y3="3.619585"
                              z3="-1.086488"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.211119"
                              y3="3.422081"
                              z3="-3.208405"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-0.982654"
                              y3="2.978787"
                              z3="-3.836165"/>
                        <atom elementType="C"
                              id="a5"
                              x3="1.144121"
                              y3="3.062991"
                              z3="-3.790909"/>
                        <atom elementType="O"
                              id="a6"
                              x3="2.168837"
                              y3="3.036001"
                              z3="-3.146295"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.345603"
                              y3="1.654456"
                              z3="-1.600624"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.712432"
                              y3="1.174102"
                              z3="-0.182176"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.177087"
                              y3="0.831067"
                              z3="-2.476147"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.097763"
                              y3="0.008548"
                              z3="0.165312"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.718031"
                              y3="0.770959"
                              z3="-0.329562"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.873636"
                              y3="2.204658"
                              z3="0.937271"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.360389"
                              y3="-0.885865"
                              z3="0.161479"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.711687"
                              y3="2.84579"
                              z3="0.665011"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-1.145139"
                              y3="1.669055"
                              z3="1.84632"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.081043"
                              y3="2.841989"
                              z3="-5.096077"/>
                        <atom elementType="H"
                              id="a17"
                              x3="1.966179"
                              y3="2.640045"
                              z3="-5.427478"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-0.313921"
                              y3="4.507544"
                              z3="-3.254861"/>
                        <atom elementType="S"
                              id="a19"
                              x3="0.566547"
                              y3="3.270401"
                              z3="1.269496"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.125944"
                              y3="4.156817"
                              z3="1.995882"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.431195"
                              y3="0.021183"
                              z3="0.164737"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.068283"
                              y3="1.073515"
                              z3="0.0217"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.157496"
                              y3="-1.286089"
                              z3="0.410156"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.641097"
                              y3="-1.180164"
                              z3="1.386752"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.454385"
                              y3="-2.11275"
                              z3="0.512282"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.1919"
                              y3="-1.674008"
                              z3="-0.665406"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.67834"
                              y3="-2.015398"
                              z3="-1.564367"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.760622"
                              y3="-2.52146"
                              z3="-0.278887"/>
                        <atom elementType="C"
                              id="a29"
                              x3="4.1636"
                              y3="-0.588329"
                              z3="-1.138663"/>
                        <atom elementType="H"
                              id="a30"
                              x3="5.073255"
                              y3="-1.05584"
                              z3="-1.520872"/>
                        <atom elementType="N"
                              id="a31"
                              x3="4.555257"
                              y3="0.347467"
                              z3="-0.033848"/>
                        <atom elementType="H"
                              id="a32"
                              x3="3.636868"
                              y3="0.827173"
                              z3="0.224131"/>
                        <atom elementType="H"
                              id="a33"
                              x3="4.971088"
                              y3="-0.133315"
                              z3="0.759407"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.582402"
                              y3="0.261695"
                              z3="-2.279228"/>
                        <atom elementType="O"
                              id="a35"
                              x3="2.807312"
                              y3="-0.180137"
                              z3="-3.074729"/>
                        <atom elementType="O"
                              id="a36"
                              x3="4.088185"
                              y3="1.491203"
                              z3="-2.261309"/>
                        <atom elementType="H"
                              id="a37"
                              x3="3.515639"
                              y3="2.088629"
                              z3="-2.801542"/>
                        <atom elementType="H"
                              id="a38"
                              x3="5.194893"
                              y3="1.058731"
                              z3="-0.384487"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.319421303803</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.326165372107</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.327085801604</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.327882065992</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.328686677329</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.329392066568</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.330062347216</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.330444423951</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.330606171962</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.330679721774</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.330744808698</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.330779068765</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.330813874697</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.330831386430</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.330846359270</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.330862650159</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.330877809830</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.330897717275</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.330915273771</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.330921642519</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.330928301811</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.330931029574</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.330932673753</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.330933636197</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.330934235576</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">0.308793 -0.064116 -0.025378 0.043974 -0.375714 0.184762 -0.382719 -0.111366 0.088548 0.355281 0.056025 -0.212384 0.007870 0.021305 0.013842 0.396784 -0.117392 0.039306 0.476043 -0.136776 -0.320152 0.134796 -0.006669 0.042407 0.043444 0.002511 0.048207 0.037753 -0.050522 0.050121 0.565980 -0.053902 0.036711 -0.436987 0.143638 0.319129 -0.165051 0.041898</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">7.1977 0.8076 6.0521 0.8566 5.6601 8.3668 5.8065 5.9999 8.3419 7.1532 0.8601 6.1904 0.7965 0.8470 0.8728 8.2236 0.7458 0.8600 16.1461 0.8781 5.6065 8.4689 6.2373 0.8696 0.8842 6.2028 0.8559 0.8578 6.0037 0.8389 7.0930 0.7622 0.7819 5.6698 8.3649 8.3461 0.7288 0.7650</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">-0.1977 0.1924 -0.0521 0.1434 0.3399 -0.3668 0.1935 0.0001 -0.3419 -0.1532 0.1399 -0.1904 0.2035 0.1530 0.1272 -0.2236 0.2542 0.1400 -0.1461 0.1219 0.3935 -0.4689 -0.2373 0.1304 0.1158 -0.2028 0.1441 0.1422 -0.0037 0.1611 -0.0930 0.2378 0.2181 0.3302 -0.3649 -0.3461 0.2712 0.2350</array>
                     <array dataType="xsd:double" dictRef="o:va" size="38">3.1224 1.0686 3.8435 1.0175 4.2107 2.1633 4.3071 3.8526 2.1929 3.3262 0.9990 3.9498 1.0027 0.9931 1.0027 2.3072 1.0616 1.0001 2.1907 1.0116 3.9617 2.0320 3.9033 0.9989 1.0178 3.8458 1.0191 0.9955 3.8475 0.9943 3.5411 1.0816 0.9806 4.3142 2.1416 2.1563 1.0922 0.9878</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="38">3.1224 1.0686 3.8435 1.0175 4.2107 2.1633 4.3071 3.8526 2.1929 3.3262 0.9990 3.9498 1.0027 0.9931 1.0027 2.3072 1.0616 1.0001 2.1907 1.0116 3.9617 2.0320 3.9033 0.9989 1.0178 3.8458 1.0191 0.9955 3.8475 0.9943 3.5411 1.0816 0.9806 4.3142 2.1416 2.1563 1.0922 0.9878</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="41">0.8986 0.9268 1.2375 0.1230 0.9835 0.9158 0.9830 1.8074 1.3940 0.2909 0.9305 2.0646 0.8825 0.9913 0.9373 0.9533 1.3856 0.9762 0.9783 1.0286 0.8785 0.1221 1.0012 1.6127 0.9140 0.2590 1.0123 0.9982 0.9164 0.9751 0.9941 0.9539 0.9654 0.8857 0.9499 0.7828 0.9413 0.9197 1.9228 1.3449 0.7355</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="41">0 1 0 2 0 6 1 18 2 3 2 4 2 17 4 5 4 15 5 36 6 7 6 8 7 9 7 10 7 11 9 12 9 20 11 13 11 14 11 18 15 16 16 34 18 19 20 21 20 22 21 31 22 23 22 24 22 25 25 26 25 27 25 28 28 29 28 30 28 33 30 31 30 32 30 37 33 34 33 35 35 36</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="38">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="38">N H C H C O C C O N H C H H H O H H S H C O C H H C H H C H N H H C O O H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="38">-0.197682 0.192393 -0.052058 0.143436 0.339938 -0.366815 0.193497 0.000111 -0.341894 -0.153186 0.139919 -0.190366 0.203480 0.153041 0.127230 -0.223595 0.254235 0.140020 -0.146111 0.121923 0.393495 -0.468915 -0.237271 0.130411 0.115782 -0.202839 0.144089 0.142183 -0.003732 0.161066 -0.093045 0.237766 0.218108 0.330246 -0.364926 -0.346133 0.271170 0.235029</array>
                  </module>
               </module>
               <module cmlx:templateRef="irspectrum">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="108">6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113</array>
                  <array dataType="xsd:double" dictRef="cc:frequency" size="108">69.95 78.88 97.56 100.21 113.66 136.43 144.81 159.16 161.34 181.26 188.71 215.12 229.52 248.26 265.14 281.65 326.42 342.26 354.11 360.41 388.09 392.34 468.02 472.81 482.63 538.73 548.57 574.37 582.94 596.72 622.51 626.21 633.38 685.72 689.80 765.73 782.25 786.28 798.89 815.26 846.34 862.60 882.23 901.26 904.07 926.21 937.89 966.26 981.63 1019.52 1036.32 1067.24 1072.67 1083.13 1091.21 1100.11 1127.33 1169.38 1198.30 1243.58 1253.61 1277.12 1279.18 1312.43 1321.59 1328.48 1339.44 1342.00 1368.36 1376.85 1395.74 1402.21 1409.99 1420.38 1444.07 1462.41 1469.45 1484.68 1493.08 1497.15 1503.42 1514.37 1602.12 1603.30 1610.32 1653.71 1674.40 1722.51 1727.23 1752.19 2228.98 2336.97 2613.12 2964.28 2999.53 3001.99 3015.56 3018.83 3036.47 3036.75 3050.50 3054.82 3101.71 3201.52 3299.89 3359.92 3438.95 3529.06</array>
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               <module cmlx:templateRef="orbitalenergies">
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               </module>
            </module>
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         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                        y3="1.17411"
                        z3="-0.182665"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-0.178036"
                        y3="0.832166"
                        z3="-2.476981"/>
                  <atom elementType="N"
                        id="a10"
                        x3="0.097857"
                        y3="0.008658"
                        z3="0.164572"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.718025"
                        y3="0.770694"
                        z3="-0.3304"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.874392"
                        y3="2.204195"
                        z3="0.937134"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.360167"
                        y3="-0.885821"
                        z3="0.160844"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.712516"
                        y3="2.845212"
                        z3="0.664812"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.146035"
                        y3="1.668187"
                        z3="1.845901"/>
                  <atom elementType="O"
                        id="a16"
                        x3="1.079514"
                        y3="2.839308"
                        z3="-5.095817"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.963876"
                        y3="2.635173"
                        z3="-5.427906"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.310942"
                        y3="4.509083"
                        z3="-3.253546"/>
                  <atom elementType="S"
                        id="a19"
                        x3="0.565366"
                        y3="3.270202"
                        z3="1.270371"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.12744"
                        y3="4.155413"
                        z3="1.997924"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.431282"
                        y3="0.021497"
                        z3="0.164549"/>
                  <atom elementType="O"
                        id="a22"
                        x3="2.06835"
                        y3="1.073866"
                        z3="0.021719"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.157659"
                        y3="-1.285699"
                        z3="0.410202"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.641382"
                        y3="-1.179556"
                        z3="1.386711"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.454617"
                        y3="-2.11239"
                        z3="0.51258"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.191948"
                        y3="-1.673738"
                        z3="-0.665418"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.678269"
                        y3="-2.014908"
                        z3="-1.564397"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.760495"
                        y3="-2.521356"
                        z3="-0.279013"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.163806"
                        y3="-0.588168"
                        z3="-1.138604"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.073506"
                        y3="-1.055737"
                        z3="-1.520634"/>
                  <atom elementType="N"
                        id="a31"
                        x3="4.555363"
                        y3="0.347809"
                        z3="-0.033898"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.636924"
                        y3="0.827241"
                        z3="0.224301"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.971702"
                        y3="-0.132703"
                        z3="0.759252"/>
                  <atom elementType="C"
                        id="a34"
                        x3="3.582843"
                        y3="0.261782"
                        z3="-2.279348"/>
                  <atom elementType="O"
                        id="a35"
                        x3="2.807649"
                        y3="-0.180023"
                        z3="-3.074767"/>
                  <atom elementType="O"
                        id="a36"
                        x3="4.088976"
                        y3="1.491149"
                        z3="-2.261688"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.516484"
                        y3="2.088653"
                        z3="-2.801947"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.194539"
                        y3="1.059326"
                        z3="-0.38488"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a31 a32" order="S"/>
                  <bond atomRefs2="a31 a38" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
               </bondArray>
               <formula concise="C10H18N3O6S">
                  <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">290.1885</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1406.23547788</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">1993.34475716</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3399.58023504</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5871.02500824</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2471.44477320</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2806.88900844</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1400.65353056</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00398524</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">81.000050556942</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">81.000050556942</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">162.000101113883</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-105.330209386264</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-7.063169826078</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-112.393379212342</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">-1405.99322328</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1405.99227907</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1405.99227907</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.06345761</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-1406.05573668</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.26368463</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="883"
                            units="nonsi:electronvolt">-2420.8660 -527.2218 -527.1576 -526.1743 -525.8473 -525.7932 -524.9549 -398.9676 -396.8334 -395.8474 -286.6255 -286.4627 -286.4395 -285.4690 -285.4204 -284.5952 -283.9406 -283.8501 -283.7981 -283.6925 -221.6184 -166.0004 -165.8955 -165.7514 -37.2175 -37.0614 -36.2603 -35.1798 -34.8241 -34.6109 -34.4740 -32.8725 -31.9375 -29.7067 -28.9432 -27.7258 -27.1106 -26.4451 -25.2237 -24.0266 -23.8769 -23.2710 -23.1880 -22.6809 -22.6182 -22.0951 -21.5847 -21.0332 -20.7744 -20.4659 -20.2529 -19.8949 -19.5139 -19.4050 -19.1842 -19.0636 -18.8945 -18.6528 -18.2627 -18.1870 -17.8867 -17.6839 -17.5653 -17.4016 -17.1461 -16.9656 -16.6821 -16.5291 -16.3433 -16.1938 -15.9978 -15.0100 -14.9235 -14.7738 -14.2489 -14.0919 -14.0405 -13.9000 -13.1643 -12.9617 -12.2596 -1.6766 -1.2425 -0.7999 -0.6633 -0.4734 -0.0304 0.0390 0.1499 0.3933 0.4582 0.7413 0.8902 1.1122 1.2331 1.5075 1.6510 1.8644 2.0186 2.1113 2.2787 2.3263 2.5851 2.7382 2.8994 2.9996 3.1954 3.5248 3.8909 4.0260 4.0388 4.1500 4.2682 4.5684 4.6601 4.7596 4.9338 5.0239 5.2314 5.3323 5.4458 5.6122 5.8805 5.9679 6.0879 6.4099 6.4508 6.7842 6.9367 7.0287 7.2054 7.2266 7.5880 7.6816 7.9092 8.0212 8.1203 8.1601 8.2738 8.4334 8.6889 8.6986 9.0277 9.1137 9.2422 9.2932 9.3613 9.5086 9.5165 9.6660 9.8288 10.0860 10.1464 10.1771 10.3015 10.4846 10.5335 10.7134 10.8169 10.9071 10.9633 11.0812 11.1512 11.3538 11.4062 11.4331 11.7106 11.7930 11.9355 12.0742 12.1464 12.3261 12.4042 12.6533 12.8440 13.0622 13.1233 13.3679 13.4482 13.7271 13.8169 13.9681 14.0654 14.3771 14.5381 14.6249 14.8003 14.9675 15.0763 15.2585 15.4449 15.5277 15.7082 15.9089 16.1505 16.2071 16.5237 16.7425 16.8541 17.1469 17.4413 17.6830 17.9225 18.1124 18.2772 18.4041 18.7942 18.8632 19.0511 19.1773 19.4657 19.5896 19.8243 19.8846 20.1104 20.4043 20.6541 20.7281 20.8221 21.1269 21.2645 21.4492 21.8503 21.9462 22.1589 22.4948 22.8087 23.0417 23.1116 23.2281 23.3739 23.5422 23.6540 23.8476 23.9423 23.9772 24.3398 24.4586 24.6006 24.7765 25.0598 25.3738 25.4788 25.8453 25.9627 26.1567 26.3372 26.3739 26.5718 26.7464 26.9834 27.0299 27.1876 27.4022 27.6263 28.0411 28.0795 28.2231 28.3523 28.5624 28.7485 28.7807 29.0885 29.2732 29.4574 29.7564 29.8576 29.9853 30.0502 30.2819 30.7365 30.8441 31.0533 31.1122 31.3479 31.4228 31.6867 31.7153 31.8173 31.9638 32.2340 32.5616 32.7834 33.1149 33.2053 33.4350 33.7269 33.9153 34.0794 34.2959 34.3955 34.5262 34.8762 35.0004 35.1859 35.4541 35.5731 35.8923 35.9931 36.1514 36.3559 36.5200 36.7144 37.2287 37.2491 37.3359 37.6513 37.7638 38.0226 38.2998 38.4755 38.7610 38.9178 39.0419 39.1361 39.3526 39.6140 39.6354 39.9404 39.9712 40.0695 40.2149 40.5897 40.7812 41.0248 41.1132 41.2028 41.2864 41.6143 41.8512 41.9176 42.1299 42.2958 42.7296 42.8269 43.1748 43.3210 43.4185 43.5783 43.9082 44.1850 44.2810 44.5447 44.7127 45.0853 45.2239 45.3995 45.7884 45.8570 46.3454 46.5174 46.9103 47.1581 47.1790 47.3743 47.8117 48.0063 48.2395 48.5941 48.8111 49.1296 49.3698 49.4350 49.7399 49.8902 50.2738 50.4832 51.0198 51.1820 51.2859 51.5128 51.9304 52.2539 52.3233 52.6007 52.7588 52.9482 53.1626 53.3922 53.6266 53.9571 54.1037 54.3727 54.5552 54.6471 55.0372 55.4251 55.8020 56.0728 56.3211 56.5969 56.7719 57.0086 57.8202 58.1696 58.3533 58.4942 58.8016 59.0501 59.2937 59.3102 59.8267 60.4560 60.5826 60.7773 61.2221 61.2427 61.5505 61.6738 62.3918 62.7697 63.2504 63.3769 63.5885 63.8260 64.1391 64.2715 64.6187 65.0990 65.2047 65.4453 66.2078 66.5293 66.6686 67.1908 67.6570 68.1976 68.4294 68.7287 68.8500 69.0944 69.3264 69.5512 69.8631 70.0639 70.2419 70.4803 70.5694 70.6842 70.9909 71.3776 71.7203 72.1104 72.2867 72.5640 72.8787 73.2384 73.6622 73.7489 74.2019 74.3119 74.4198 74.6761 74.8438 75.2323 75.4234 75.7789 75.9366 76.0657 76.2958 76.8268 77.0469 77.4068 77.4592 78.0960 78.2568 78.4322 78.7762 78.8766 79.0621 79.2873 79.3465 79.6515 79.7812 80.1517 80.3709 80.5603 80.6845 80.7925 81.0735 81.1496 81.4466 81.5902 81.8527 81.8850 82.0727 82.2415 82.3932 82.4390 82.7781 83.1290 83.3107 83.4323 83.6259 83.7651 83.9677 84.1069 84.3092 84.5154 84.6900 84.8355 84.9522 85.2492 85.3967 85.5665 85.7153 85.9605 86.1757 86.2409 86.3409 86.5593 86.9479 87.0425 87.1990 87.2717 87.4184 87.5520 87.8395 87.9747 88.2791 88.5221 88.7047 88.9136 89.0497 89.1122 89.3175 89.5234 89.6895 90.0280 90.1531 90.2298 90.3277 90.5093 90.7512 90.8690 91.0680 91.2241 91.3212 91.6857 91.8166 92.0155 92.1846 92.6715 92.9799 93.0554 93.1700 93.2667 93.7414 93.7756 94.1753 94.2628 94.6244 94.8853 94.9525 95.1303 95.3438 95.4399 95.5832 95.6695 96.0980 96.1968 96.3637 96.5272 96.7270 96.9896 97.0602 97.2399 97.4141 97.5246 97.7609 97.9678 98.4310 98.6267 98.7179 98.9483 99.1068 99.2040 99.4018 99.5258 99.9419 100.1538 100.3374 100.6075 100.6941 100.8163 101.2252 101.2427 101.5401 101.5893 101.9186 102.0204 102.1954 102.2595 102.7084 103.0145 103.1588 103.6128 103.9317 104.1909 104.3361 104.4821 104.9989 105.1912 105.3765 105.6935 105.8553 105.8667 106.2340 106.4701 106.6146 107.0049 107.1769 107.5704 107.7704 107.9143 108.0200 108.1158 108.4641 108.5831 108.8243 109.1851 109.2531 109.4565 109.7758 109.9888 110.0561 110.2766 110.3829 110.4774 110.8975 111.1765 111.3321 111.4458 111.7153 111.7874 111.9299 112.2088 112.4540 112.9178 112.9713 113.1477 113.3961 113.8272 114.1866 114.2348 114.3332 114.4399 114.7208 115.1183 115.2292 115.3833 115.5276 115.8680 116.1045 116.2659 116.7079 117.1673 117.3387 117.5505 117.6760 117.9819 118.0785 118.2213 118.4331 118.7887 119.1338 119.3209 119.6041 119.8664 120.1156 120.4125 120.6122 120.7436 121.4844 121.8275 121.9371 122.3668 122.5012 123.0895 123.1479 123.6755 124.1294 124.6560 124.9143 125.0922 125.2439 126.1075 126.4638 126.4810 126.6822 127.3423 127.4701 127.8246 127.9192 128.3152 128.5621 128.8369 129.0253 129.6631 129.7604 130.0133 130.3557 130.4303 130.7200 130.8997 131.3889 131.8019 132.2261 132.5137 132.9010 133.1863 133.7643 134.0603 134.1595 134.3444 134.5256 134.9142 135.1703 135.3425 135.5194 136.1283 136.9482 137.0222 137.4717 137.7448 138.0628 138.5265 139.0079 139.2498 139.5408 139.9519 140.1440 140.4565 140.6897 140.9058 141.0424 141.2485 141.6954 141.7955 141.9610 142.2625 142.9946 143.3487 143.7113 144.3353 144.5710 144.6784 145.3871 145.7232 146.1024 146.5438 146.6863 146.9271 147.5616 147.7321 147.7630 148.1725 148.4118 148.8116 148.9283 149.3664 149.5400 149.6480 149.8251 150.2446 150.6276 150.7003 151.3728 151.5604 151.9689 152.1673 152.4618 152.9087 153.2199 153.6489 154.1125 154.2865 154.4335 154.5551 154.9018 155.3065 155.5133 155.9105 156.4559 156.8774 157.0622 158.3548 158.7467 160.0913 160.2915 161.7548 162.1719 163.0468 163.3865 163.5432 164.2059 164.3656 164.5307 164.8374 166.2529 166.7139 167.9479 168.5900 169.1604 169.3454 169.9762 172.2078 172.9588 173.3809 173.7554 174.5055 174.8174 174.9898 175.2754 175.7463 176.3971 176.6997 177.0403 177.4351 177.9922 178.1839 178.4844 179.3269 179.6923 180.5585 181.2219 181.6108 181.9532 182.2921 182.7836 183.7364 184.2903 185.4204 185.8624 186.3119 186.5381 186.6754 186.8395 187.3542 188.3217 188.7695 189.1028 189.2407 190.2587 190.3309 190.7358 191.3677 194.2931 194.6505 195.7161 195.8026 197.9978 198.0518 200.1315 201.8643 202.3015 203.2266 204.0192 205.4053 206.9669 244.5463 254.5074 258.2824 550.8884 624.9743 629.5022 630.7432 633.8278 634.4235 635.5745 637.4180 638.1487 639.4239 639.8884 895.9237 896.8860 899.7014 1194.3708 1195.6892 1197.2195 1197.9154 1201.0689 1201.9008</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">-0.186184 0.178003 -0.076007 0.138817 0.380970 -0.394045 0.250386 -0.008296 -0.348125 -0.145170 0.123629 -0.184684 0.187220 0.145971 0.123404 -0.231423 0.235694 0.130108 -0.154118 0.121592 0.383253 -0.447293 -0.243385 0.125831 0.106096 -0.190423 0.140252 0.136655 -0.025182 0.154155 -0.065532 0.232109 0.212684 0.300453 -0.263846 -0.337038 0.261152 0.232317</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">0.326084 -0.051359 -0.036504 0.041811 -0.406099 0.144318 -0.388748 -0.119726 0.110916 0.366278 0.052893 -0.229361 -0.007760 0.011896 0.007348 0.404768 -0.077533 0.040381 0.480783 -0.146200 -0.345345 0.143969 -0.001653 0.034311 0.036844 0.007900 0.045637 0.032328 -0.049527 0.043431 0.596454 -0.042923 0.033315 -0.462451 0.160005 0.355970 -0.149923 0.037471</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">7.1862 0.8220 6.0760 0.8612 5.6190 8.3940 5.7496 6.0083 8.3481 7.1452 0.8764 6.1847 0.8128 0.8540 0.8766 8.2314 0.7643 0.8699 16.1541 0.8784 5.6167 8.4473 6.2434 0.8742 0.8939 6.1904 0.8597 0.8633 6.0252 0.8458 7.0655 0.7679 0.7873 5.6995 8.2638 8.3370 0.7388 0.7677</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">-0.1862 0.1780 -0.0760 0.1388 0.3810 -0.3940 0.2504 -0.0083 -0.3481 -0.1452 0.1236 -0.1847 0.1872 0.1460 0.1234 -0.2314 0.2357 0.1301 -0.1541 0.1216 0.3833 -0.4473 -0.2434 0.1258 0.1061 -0.1904 0.1403 0.1367 -0.0252 0.1542 -0.0655 0.2321 0.2127 0.3005 -0.2638 -0.3370 0.2612 0.2323</array>
                     <array dataType="xsd:double" dictRef="o:va" size="38">3.1436 1.0609 3.8848 1.0163 4.1725 2.1244 4.2171 3.9159 2.1846 3.2932 0.9987 3.9673 1.0095 0.9989 1.0074 2.2761 1.0230 1.0008 2.1760 1.0138 3.9993 2.0451 3.9001 1.0036 1.0224 3.8425 1.0254 0.9979 3.8416 0.9984 3.5661 1.0820 0.9836 4.3633 2.2380 2.1641 1.0772 0.9896</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="38">3.1436 1.0609 3.8848 1.0163 4.1725 2.1244 4.2171 3.9159 2.1846 3.2932 0.9987 3.9673 1.0095 0.9989 1.0074 2.2761 1.0230 1.0008 2.1760 1.0138 3.9993 2.0451 3.9001 1.0036 1.0224 3.8425 1.0254 0.9979 3.8416 0.9984 3.5661 1.0820 0.9836 4.3633 2.2380 2.1641 1.0772 0.9896</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">0.9321 0.9656 1.2360 0.9908 0.9027 0.9734 1.9040 1.3009 0.1462 0.9261 2.0105 0.9070 0.9881 0.9573 0.9646 1.3554 0.9842 0.9745 1.0452 0.9547 1.0023 1.6704 0.9079 0.2248 1.0252 1.0039 0.9143 0.9765 0.9966 0.9527 0.9714 0.8686 0.9441 0.8189 0.9442 0.9232 2.1217 1.2318 0.8706</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 5 36 6 7 6 8 7 9 7 10 7 11 9 12 9 20 11 13 11 14 11 18 15 16 18 19 20 21 20 22 21 31 22 23 22 24 22 25 25 26 25 27 25 28 28 29 28 30 28 33 30 31 30 32 30 37 33 34 33 35 35 36</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.082963419</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.330934750561</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">1.41019 0.27629 1.68647 -6.51041 5.24179 -1.26862 8.99610 -6.68839 2.30771</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">3.12716</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">7.94860</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">-1406.33093475</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.31110687</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.01788967</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">-1405.99910567</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.02072221</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.31110687</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.33182908</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1405.99910567</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1405.99816146</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
