<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="5">1 2 3 4 5</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="5">11s6p2d1f 5s2p1d 11s6p2d1f 11s6p2d1f 14s9p3d1f</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="5">5s3p2d1f 3s2p1d 5s3p2d1f 5s3p2d1f 5s5p3d1f</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="38">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="38">N H C H C O C C O N H C H H H O H H S H C O C H H C H H C H N H H C O O H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="38">1 2 3 2 3 4 3 3 4 1 2 3 2 2 2 4 2 2 5 2 3 4 3 2 2 3 2 2 3 2 1 2 2 3 4 4 2 2</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-2.198884"
                        y3="0.651627"
                        z3="2.487073"/>
                  <atom elementType="H"
                        id="a2"
                        x3="-2.120509"
                        y3="0.462823"
                        z3="3.488704"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-3.500113"
                        y3="0.425287"
                        z3="1.886552"/>
                  <atom elementType="H"
                        id="a4"
                        x3="-4.260726"
                        y3="0.455962"
                        z3="2.681026"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.6950"
                        y3="-0.899077"
                        z3="1.152571"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.773276"
                        y3="-1.377223"
                        z3="0.904146"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.989823"
                        y3="0.954001"
                        z3="1.945118"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.748349"
                        y3="1.193087"
                        z3="0.424312"/>
                  <atom elementType="O"
                        id="a9"
                        x3="0.020939"
                        y3="0.963812"
                        z3="2.660534"/>
                  <atom elementType="N"
                        id="a10"
                        x3="0.0000"
                        y3="0.0000"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.00381"
                        y3="2.005137"
                        z3="0.41654"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.842263"
                        y3="1.551197"
                        z3="-0.587507"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.505712"
                        y3="-0.885573"
                        z3="0.075302"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.362299"
                        y3="1.674489"
                        z3="-1.572197"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.598353"
                        y3="0.75853"
                        z3="-0.69764"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-2.517177"
                        y3="-1.489664"
                        z3="0.756562"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.791879"
                        y3="-2.316021"
                        z3="0.300184"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.758999"
                        y3="1.250718"
                        z3="1.198228"/>
                  <atom elementType="S"
                        id="a19"
                        x3="-2.769963"
                        y3="3.073134"
                        z3="-0.152102"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.686807"
                        y3="3.881464"
                        z3="-0.037146"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.349453"
                        y3="0.0000"
                        z3="0.0000"/>
                  <atom elementType="O"
                        id="a22"
                        x3="2.010474"
                        y3="1.063703"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.062304"
                        y3="-1.338181"
                        z3="0.1139"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.455433"
                        y3="-2.166596"
                        z3="-0.2869"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.974354"
                        y3="-1.276135"
                        z3="-0.503067"/>
                  <atom elementType="C"
                        id="a26"
                        x3="2.425063"
                        y3="-1.649361"
                        z3="1.59675"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.227693"
                        y3="-2.407522"
                        z3="1.616057"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.559097"
                        y3="-2.090742"
                        z3="2.11511"/>
                  <atom elementType="C"
                        id="a29"
                        x3="2.818978"
                        y3="-0.41486"
                        z3="2.42709"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.9181"
                        y3="0.225004"
                        z3="2.553963"/>
                  <atom elementType="N"
                        id="a31"
                        x3="3.833808"
                        y3="0.44518"
                        z3="1.723678"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.653031"
                        y3="-0.097066"
                        z3="1.411341"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.303362"
                        y3="0.877444"
                        z3="0.877529"/>
                  <atom elementType="C"
                        id="a34"
                        x3="3.377906"
                        y3="-0.707242"
                        z3="3.816139"/>
                  <atom elementType="O"
                        id="a35"
                        x3="4.344183"
                        y3="-0.118765"
                        z3="4.260332"/>
                  <atom elementType="O"
                        id="a36"
                        x3="2.664005"
                        y3="-1.635898"
                        z3="4.459778"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.046255"
                        y3="-1.746424"
                        z3="5.358451"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.18803"
                        y3="1.156045"
                        z3="2.38649"/>
               </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 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a38" order="S"/>
                  <bond atomRefs2="a31 a32" 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_tc_143_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">1858.0345263202 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">4.583e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.217 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">0.370 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_tc_143_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">1867.4564687169 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">4.376e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.264 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">0.145 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.415 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-2.198884"
                                 y3="0.651627"
                                 z3="2.487073">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-2.120509"
                                 y3="0.462823"
                                 z3="3.488704">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-3.500113"
                                 y3="0.425287"
                                 z3="1.886552">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a4"
                                 x3="-4.260726"
                                 y3="0.455962"
                                 z3="2.681026">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.6950"
                                 y3="-0.899077"
                                 z3="1.152571">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.773276"
                                 y3="-1.377223"
                                 z3="0.904146">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.989823"
                                 y3="0.954001"
                                 z3="1.945118">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.748349"
                                 y3="1.193087"
                                 z3="0.424312">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="0.020939"
                                 y3="0.963812"
                                 z3="2.660534">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="0.0000"
                                 y3="0.0000"
                                 z3="0.0000">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.00381"
                                 y3="2.005137"
                                 z3="0.41654">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.842263"
                                 y3="1.551197"
                                 z3="-0.587507">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.505712"
                                 y3="-0.885573"
                                 z3="0.075302">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.362299"
                                 y3="1.674489"
                                 z3="-1.572197">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.598353"
                                 y3="0.75853"
                                 z3="-0.69764">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-2.517177"
                                 y3="-1.489664"
                                 z3="0.756562">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.791879"
                                 y3="-2.316021"
                                 z3="0.300184">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.758999"
                                 y3="1.250718"
                                 z3="1.198228">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="S"
                                 id="a19"
                                 x3="-2.769963"
                                 y3="3.073134"
                                 z3="-0.152102">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.686807"
                                 y3="3.881464"
                                 z3="-0.037146">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.349453"
                                 y3="0.0000"
                                 z3="0.0000">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a22"
                                 x3="2.010474"
                                 y3="1.063703"
                                 z3="0.0000">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.062304"
                                 y3="-1.338181"
                                 z3="0.1139">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.455433"
                                 y3="-2.166596"
                                 z3="-0.2869">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.974354"
                                 y3="-1.276135"
                                 z3="-0.503067">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.425063"
                                 y3="-1.649361"
                                 z3="1.59675">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.227693"
                                 y3="-2.407522"
                                 z3="1.616057">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.559097"
                                 y3="-2.090742"
                                 z3="2.11511">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="2.818978"
                                 y3="-0.41486"
                                 z3="2.42709">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.9181"
                                 y3="0.225004"
                                 z3="2.553963">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a31"
                                 x3="3.833808"
                                 y3="0.44518"
                                 z3="1.723678">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.653031"
                                 y3="-0.097066"
                                 z3="1.411341">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.303362"
                                 y3="0.877444"
                                 z3="0.877529">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="3.377906"
                                 y3="-0.707242"
                                 z3="3.816139">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a35"
                                 x3="4.344183"
                                 y3="-0.118765"
                                 z3="4.260332">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a36"
                                 x3="2.664005"
                                 y3="-1.635898"
                                 z3="4.459778">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.046255"
                                 y3="-1.746424"
                                 z3="5.358451">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.18803"
                                 y3="1.156045"
                                 z3="2.38649">
                              <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 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 a25" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a26 a29" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a28" order="S"/>
                           <bond atomRefs2="a29 a34" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a38" order="S"/>
                           <bond atomRefs2="a31 a32" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                        </bondArray>
                        <formula concise="C10H18N3O6S">
                           <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">290.1885</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="7">wB97X-D3BJ Opt Freq def2-TZVPP def2/J RIJCOSX VeryTightSCF</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">PAL8 defgrid3 TightOpt</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">4096</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">geom</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">MaxIter 300</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"># MaxStep 0.1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">Calc_Hess true</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">chelpg</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">grid 0.1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">rmax 3.0</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-2.221069"
                              y3="0.659898"
                              z3="2.471849"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.153145"
                              y3="0.488041"
                              z3="3.463279"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.509861"
                              y3="0.420536"
                              z3="1.867098"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-4.265737"
                              y3="0.455982"
                              z3="2.650169"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-3.698229"
                              y3="-0.910165"
                              z3="1.159627"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-4.769252"
                              y3="-1.377262"
                              z3="0.913665"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.017739"
                              y3="0.959854"
                              z3="1.940399"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.752833"
                              y3="1.19015"
                              z3="0.434148"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.026127"
                              y3="0.984526"
                              z3="2.661043"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.001505"
                              y3="0.007812"
                              z3="0.015138"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.029116"
                              y3="2.003866"
                              z3="0.432453"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.838019"
                              y3="1.545405"
                              z3="-0.574021"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.479277"
                              y3="-0.874615"
                              z3="0.089341"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.358295"
                              y3="1.655739"
                              z3="-1.546158"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.588359"
                              y3="0.763995"
                              z3="-0.683823"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-2.536997"
                              y3="-1.517908"
                              z3="0.789239"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-2.805928"
                              y3="-2.338215"
                              z3="0.35263"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-3.774253"
                              y3="1.215774"
                              z3="1.172161"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-2.725464"
                              y3="3.063133"
                              z3="-0.158063"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-1.651114"
                              y3="3.856075"
                              z3="-0.068883"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.342908"
                              y3="0.017915"
                              z3="0.010974"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.997515"
                              y3="1.06501"
                              z3="-0.000582"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.057706"
                              y3="-1.313564"
                              z3="0.119227"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.454747"
                              y3="-2.132541"
                              z3="-0.273888"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.955744"
                              y3="-1.249389"
                              z3="-0.496642"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.422238"
                              y3="-1.62439"
                              z3="1.591856"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.213727"
                              y3="-2.377758"
                              z3="1.60736"/>
                        <atom elementType="H"
                              id="a28"
                              x3="1.56528"
                              y3="-2.060944"
                              z3="2.10426"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.827857"
                              y3="-0.404403"
                              z3="2.422663"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.952253"
                              y3="0.23966"
                              z3="2.563744"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.851174"
                              y3="0.437535"
                              z3="1.727968"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.649902"
                              y3="-0.112745"
                              z3="1.417127"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.355694"
                              y3="0.872654"
                              z3="0.907104"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.386768"
                              y3="-0.723857"
                              z3="3.799013"/>
                        <atom elementType="O"
                              id="a35"
                              x3="4.357524"
                              y3="-0.166673"
                              z3="4.238329"/>
                        <atom elementType="O"
                              id="a36"
                              x3="2.666904"
                              y3="-1.639604"
                              z3="4.436363"/>
                        <atom elementType="H"
                              id="a37"
                              x3="3.03948"
                              y3="-1.763904"
                              z3="5.321013"/>
                        <atom elementType="H"
                              id="a38"
                              x3="4.210416"
                              y3="1.13667"
                              z3="2.379721"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-2.232205"
                              y3="0.669188"
                              z3="2.471528"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.170314"
                              y3="0.507309"
                              z3="3.465079"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.516689"
                              y3="0.42179"
                              z3="1.86223"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-4.274309"
                              y3="0.454821"
                              z3="2.643627"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-3.696967"
                              y3="-0.913588"
                              z3="1.161407"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-4.766557"
                              y3="-1.376073"
                              z3="0.899812"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.026058"
                              y3="0.963687"
                              z3="1.94416"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.755502"
                              y3="1.190871"
                              z3="0.439001"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.037804"
                              y3="0.993565"
                              z3="2.669345"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.005558"
                              y3="0.01311"
                              z3="0.022899"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.039024"
                              y3="2.010814"
                              z3="0.441673"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.840104"
                              y3="1.540747"
                              z3="-0.571814"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.468267"
                              y3="-0.873274"
                              z3="0.098348"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.36014"
                              y3="1.637693"
                              z3="-1.545186"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.594762"
                              y3="0.762868"
                              z3="-0.675033"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-2.532558"
                              y3="-1.531985"
                              z3="0.820568"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-2.797202"
                              y3="-2.357977"
                              z3="0.391548"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-3.787406"
                              y3="1.210985"
                              z3="1.162888"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-2.716948"
                              y3="3.067773"
                              z3="-0.168757"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-1.640209"
                              y3="3.860467"
                              z3="-0.118707"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.345923"
                              y3="0.028277"
                              z3="0.014493"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.999578"
                              y3="1.077431"
                              z3="0.002491"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.063552"
                              y3="-1.301468"
                              z3="0.116227"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.46395"
                              y3="-2.119141"
                              z3="-0.284232"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.96362"
                              y3="-1.230834"
                              z3="-0.495558"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.419955"
                              y3="-1.61879"
                              z3="1.588283"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.208264"
                              y3="-2.375305"
                              z3="1.603812"/>
                        <atom elementType="H"
                              id="a28"
                              x3="1.559729"
                              y3="-2.054052"
                              z3="2.095937"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.829394"
                              y3="-0.403723"
                              z3="2.424538"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.957215"
                              y3="0.24215"
                              z3="2.576852"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.852095"
                              y3="0.437494"
                              z3="1.729981"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.650785"
                              y3="-0.114373"
                              z3="1.422048"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.354083"
                              y3="0.87511"
                              z3="0.903686"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.395102"
                              y3="-0.741649"
                              z3="3.793689"/>
                        <atom elementType="O"
                              id="a35"
                              x3="4.380986"
                              y3="-0.207595"
                              z3="4.228283"/>
                        <atom elementType="O"
                              id="a36"
                              x3="2.6630"
                              y3="-1.648239"
                              z3="4.430481"/>
                        <atom elementType="H"
                              id="a37"
                              x3="3.037615"
                              y3="-1.784942"
                              z3="5.312614"/>
                        <atom elementType="H"
                              id="a38"
                              x3="4.211147"
                              y3="1.139154"
                              z3="2.378661"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-2.245538"
                              y3="0.686681"
                              z3="2.473638"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.190507"
                              y3="0.538871"
                              z3="3.470004"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.524642"
                              y3="0.426036"
                              z3="1.859283"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-4.285073"
                              y3="0.453879"
                              z3="2.638566"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-3.691655"
                              y3="-0.914515"
                              z3="1.164225"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-4.756762"
                              y3="-1.36766"
                              z3="0.868498"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.035491"
                              y3="0.971409"
                              z3="1.949328"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.760813"
                              y3="1.191751"
                              z3="0.444091"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.050414"
                              y3="1.006507"
                              z3="2.678834"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.00936"
                              y3="0.019592"
                              z3="0.032191"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.052103"
                              y3="2.018738"
                              z3="0.447434"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.846623"
                              y3="1.530907"
                              z3="-0.569774"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.455474"
                              y3="-0.871738"
                              z3="0.109138"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.368599"
                              y3="1.610219"
                              z3="-1.545866"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.605899"
                              y3="0.755977"
                              z3="-0.661406"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-2.522512"
                              y3="-1.55048"
                              z3="0.876917"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-2.779965"
                              y3="-2.384316"
                              z3="0.458008"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-3.804553"
                              y3="1.208345"
                              z3="1.15549"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-2.713626"
                              y3="3.06905"
                              z3="-0.186159"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-1.637511"
                              y3="3.864202"
                              z3="-0.204497"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.349599"
                              y3="0.044346"
                              z3="0.017192"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.998935"
                              y3="1.096208"
                              z3="0.007502"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.073247"
                              y3="-1.282622"
                              z3="0.108595"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.480813"
                              y3="-2.099154"
                              z3="-0.305076"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.977375"
                              y3="-1.200386"
                              z3="-0.49593"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.418299"
                              y3="-1.611971"
                              z3="1.579602"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.202869"
                              y3="-2.372647"
                              z3="1.594582"/>
                        <atom elementType="H"
                              id="a28"
                              x3="1.552901"
                              y3="-2.046416"
                              z3="2.079442"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.830409"
                              y3="-0.405129"
                              z3="2.427775"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.960959"
                              y3="0.241423"
                              z3="2.593572"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.85368"
                              y3="0.440171"
                              z3="1.738461"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.65427"
                              y3="-0.110904"
                              z3="1.433094"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.360659"
                              y3="0.880842"
                              z3="0.91296"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.404923"
                              y3="-0.771688"
                              z3="3.785877"/>
                        <atom elementType="O"
                              id="a35"
                              x3="4.418044"
                              y3="-0.280725"
                              z3="4.209102"/>
                        <atom elementType="O"
                              id="a36"
                              x3="2.648708"
                              y3="-1.656889"
                              z3="4.424899"/>
                        <atom elementType="H"
                              id="a37"
                              x3="3.030258"
                              y3="-1.818351"
                              z3="5.300164"/>
                        <atom elementType="H"
                              id="a38"
                              x3="4.210977"
                              y3="1.142731"
                              z3="2.387145"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-2.247479"
                              y3="0.699699"
                              z3="2.476869"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.19261"
                              y3="0.55713"
                              z3="3.473952"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.524593"
                              y3="0.430015"
                              z3="1.862265"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-4.285045"
                              y3="0.449916"
                              z3="2.642019"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-3.681992"
                              y3="-0.909932"
                              z3="1.163468"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-4.741868"
                              y3="-1.354564"
                              z3="0.837707"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.036568"
                              y3="0.978194"
                              z3="1.95053"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.763805"
                              y3="1.193444"
                              z3="0.44403"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.05105"
                              y3="1.014005"
                              z3="2.678953"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.010591"
                              y3="0.023009"
                              z3="0.034675"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.057824"
                              y3="2.022812"
                              z3="0.442852"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.85256"
                              y3="1.523795"
                              z3="-0.569917"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.451711"
                              y3="-0.869658"
                              z3="0.110264"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.377781"
                              y3="1.597364"
                              z3="-1.548017"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.61111"
                              y3="0.74736"
                              z3="-0.654629"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-2.510603"
                              y3="-1.556869"
                              z3="0.912746"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-2.763337"
                              y3="-2.39286"
                              z3="0.495432"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-3.812019"
                              y3="1.211404"
                              z3="1.160578"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-2.720899"
                              y3="3.063394"
                              z3="-0.195204"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-1.650836"
                              y3="3.864511"
                              z3="-0.256784"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.350621"
                              y3="0.051735"
                              z3="0.019227"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.997064"
                              y3="1.105386"
                              z3="0.014636"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.077818"
                              y3="-1.27365"
                              z3="0.104788"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.4897"
                              y3="-2.089296"
                              z3="-0.316836"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.9841"
                              y3="-1.184652"
                              z3="-0.495649"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.418583"
                              y3="-1.611125"
                              z3="1.574733"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.20273"
                              y3="-2.372361"
                              z3="1.587757"/>
                        <atom elementType="H"
                              id="a28"
                              x3="1.551289"
                              y3="-2.047339"
                              z3="2.069889"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.829455"
                              y3="-0.40875"
                              z3="2.430894"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.958999"
                              y3="0.234712"
                              z3="2.602165"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.850318"
                              y3="0.442783"
                              z3="1.745662"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.654151"
                              y3="-0.10403"
                              z3="1.441113"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.356168"
                              y3="0.884578"
                              z3="0.920139"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.408238"
                              y3="-0.790436"
                              z3="3.782756"/>
                        <atom elementType="O"
                              id="a35"
                              x3="4.439104"
                              y3="-0.329058"
                              z3="4.195884"/>
                        <atom elementType="O"
                              id="a36"
                              x3="2.635075"
                              y3="-1.657258"
                              z3="4.426953"/>
                        <atom elementType="H"
                              id="a37"
                              x3="3.024099"
                              y3="-1.836669"
                              z3="5.2953"/>
                        <atom elementType="H"
                              id="a38"
                              x3="4.204114"
                              y3="1.145554"
                              z3="2.395703"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-2.242299"
                              y3="0.71241"
                              z3="2.481628"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.183797"
                              y3="0.571777"
                              z3="3.478719"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.518542"
                              y3="0.433612"
                              z3="1.869445"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-4.276151"
                              y3="0.438082"
                              z3="2.652472"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-3.664596"
                              y3="-0.901084"
                              z3="1.158224"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-4.716905"
                              y3="-1.332784"
                              z3="0.793043"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.032557"
                              y3="0.986063"
                              z3="1.949674"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.766093"
                              y3="1.195693"
                              z3="0.441086"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.044239"
                              y3="1.022285"
                              z3="2.673992"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.010208"
                              y3="0.02583"
                              z3="0.033079"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.06224"
                              y3="2.026829"
                              z3="0.432346"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.860615"
                              y3="1.516815"
                              z3="-0.56982"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.451709"
                              y3="-0.86709"
                              z3="0.106917"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.391027"
                              y3="1.588877"
                              z3="-1.550491"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.615939"
                              y3="0.736544"
                              z3="-0.648398"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-2.492388"
                              y3="-1.56056"
                              z3="0.947692"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-2.740453"
                              y3="-2.395327"
                              z3="0.525197"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-3.817994"
                              y3="1.217907"
                              z3="1.176147"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-2.735163"
                              y3="3.053881"
                              z3="-0.199205"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-1.675244"
                              y3="3.864387"
                              z3="-0.300406"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.350296"
                              y3="0.055922"
                              z3="0.019864"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.99526"
                              y3="1.110238"
                              z3="0.020579"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.079021"
                              y3="-1.268919"
                              z3="0.101879"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.493298"
                              y3="-2.083757"
                              z3="-0.324688"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.986529"
                              y3="-1.175998"
                              z3="-0.496149"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.418083"
                              y3="-1.612159"
                              z3="1.570887"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.203804"
                              y3="-2.371878"
                              z3="1.581632"/>
                        <atom elementType="H"
                              id="a28"
                              x3="1.550674"
                              y3="-2.05198"
                              z3="2.06277"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.825393"
                              y3="-0.412764"
                              z3="2.433754"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.95293"
                              y3="0.227035"
                              z3="2.607336"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.84456"
                              y3="0.444811"
                              z3="1.753372"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.65254"
                              y3="-0.096982"
                              z3="1.450811"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.350646"
                              y3="0.886243"
                              z3="0.928302"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.406334"
                              y3="-0.80608"
                              z3="3.780942"/>
                        <atom elementType="O"
                              id="a35"
                              x3="4.453684"
                              y3="-0.373205"
                              z3="4.183081"/>
                        <atom elementType="O"
                              id="a36"
                              x3="2.616626"
                              y3="-1.652175"
                              z3="4.432718"/>
                        <atom elementType="H"
                              id="a37"
                              x3="3.013706"
                              y3="-1.848896"
                              z3="5.293589"/>
                        <atom elementType="H"
                              id="a38"
                              x3="4.192881"
                              y3="1.148691"
                              z3="2.40488"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-2.233732"
                              y3="0.718354"
                              z3="2.48539"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.171078"
                              y3="0.577742"
                              z3="3.482154"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.509789"
                              y3="0.433189"
                              z3="1.875976"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-4.263161"
                              y3="0.419777"
                              z3="2.663203"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-3.646148"
                              y3="-0.893821"
                              z3="1.148768"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-4.690948"
                              y3="-1.312138"
                              z3="0.748239"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.026439"
                              y3="0.992864"
                              z3="1.948244"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.766911"
                              y3="1.198404"
                              z3="0.437799"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.035298"
                              y3="1.031867"
                              z3="2.668354"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.008439"
                              y3="0.027694"
                              z3="0.029844"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.063929"
                              y3="2.030151"
                              z3="0.422501"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.867145"
                              y3="1.514254"
                              z3="-0.5686"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.454537"
                              y3="-0.864577"
                              z3="0.104185"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.40251"
                              y3="1.587784"
                              z3="-1.551483"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.619676"
                              y3="0.730888"
                              z3="-0.64379"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-2.47495"
                              y3="-1.564303"
                              z3="0.970174"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-2.719491"
                              y3="-2.395406"
                              z3="0.538559"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-3.821842"
                              y3="1.222506"
                              z3="1.194086"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-2.747033"
                              y3="3.04766"
                              z3="-0.195925"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-1.69457"
                              y3="3.865129"
                              z3="-0.31673"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.348648"
                              y3="0.056019"
                              z3="0.018798"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.994763"
                              y3="1.109443"
                              z3="0.020806"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.075732"
                              y3="-1.269733"
                              z3="0.101354"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.489145"
                              y3="-2.083979"
                              z3="-0.325156"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.983394"
                              y3="-1.17799"
                              z3="-0.496589"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.414793"
                              y3="-1.613534"
                              z3="1.570324"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.20173"
                              y3="-2.372022"
                              z3="1.580473"/>
                        <atom elementType="H"
                              id="a28"
                              x3="1.54791"
                              y3="-2.055038"
                              z3="2.061663"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.820384"
                              y3="-0.414547"
                              z3="2.434895"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.947307"
                              y3="0.224293"
                              z3="2.608008"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.839777"
                              y3="0.444278"
                              z3="1.756405"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.650311"
                              y3="-0.095679"
                              z3="1.457492"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.346952"
                              y3="0.883741"
                              z3="0.929917"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.401303"
                              y3="-0.812068"
                              z3="3.780641"/>
                        <atom elementType="O"
                              id="a35"
                              x3="4.457096"
                              y3="-0.394335"
                              z3="4.176441"/>
                        <atom elementType="O"
                              id="a36"
                              x3="2.602497"
                              y3="-1.645283"
                              z3="4.438002"/>
                        <atom elementType="H"
                              id="a37"
                              x3="3.003479"
                              y3="-1.849815"
                              z3="5.295181"/>
                        <atom elementType="H"
                              id="a38"
                              x3="4.184051"
                              y3="1.150524"
                              z3="2.407299"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-2.224423"
                              y3="0.718011"
                              z3="2.488272"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.158355"
                              y3="0.577413"
                              z3="3.484744"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.500447"
                              y3="0.428594"
                              z3="1.880994"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-4.248776"
                              y3="0.394497"
                              z3="2.67264"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-3.627991"
                              y3="-0.888287"
                              z3="1.134251"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-4.664558"
                              y3="-1.290344"
                              z3="0.697243"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.020285"
                              y3="0.999041"
                              z3="1.947441"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.766897"
                              y3="1.201294"
                              z3="0.435541"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.027112"
                              y3="1.044099"
                              z3="2.664316"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.005388"
                              y3="0.028517"
                              z3="0.027215"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.063451"
                              y3="2.032474"
                              z3="0.414959"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.872086"
                              y3="1.515662"
                              z3="-0.565844"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.459285"
                              y3="-0.862602"
                              z3="0.104845"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.411988"
                              y3="1.592099"
                              z3="-1.550618"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.623221"
                              y3="0.730771"
                              z3="-0.639695"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-2.459827"
                              y3="-1.571265"
                              z3="0.98637"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-2.701203"
                              y3="-2.396968"
                              z3="0.542746"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-3.825651"
                              y3="1.224684"
                              z3="1.213283"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-2.75478"
                              y3="3.045756"
                              z3="-0.186718"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-1.706474"
                              y3="3.867484"
                              z3="-0.314444"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.345805"
                              y3="0.053253"
                              z3="0.016557"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.994785"
                              y3="1.104767"
                              z3="0.015895"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.069265"
                              y3="-1.274268"
                              z3="0.102655"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.479862"
                              y3="-2.088213"
                              z3="-0.320505"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.976525"
                              y3="-1.187097"
                              z3="-0.49652"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.40903"
                              y3="-1.614632"
                              z3="1.572354"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.195845"
                              y3="-2.373222"
                              z3="1.583645"/>
                        <atom elementType="H"
                              id="a28"
                              x3="1.542411"
                              y3="-2.054941"
                              z3="2.065237"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.815628"
                              y3="-0.414166"
                              z3="2.434484"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.943459"
                              y3="0.22629"
                              z3="2.605758"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.836722"
                              y3="0.441715"
                              z3="1.754833"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.648318"
                              y3="-0.09928"
                              z3="1.460778"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.345903"
                              y3="0.877892"
                              z3="0.925731"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.395756"
                              y3="-0.810866"
                              z3="3.780754"/>
                        <atom elementType="O"
                              id="a35"
                              x3="4.455427"
                              y3="-0.399729"
                              z3="4.173009"/>
                        <atom elementType="O"
                              id="a36"
                              x3="2.59222"
                              y3="-1.636006"
                              z3="4.442564"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.994226"
                              y3="-1.841493"
                              z3="5.299014"/>
                        <atom elementType="H"
                              id="a38"
                              x3="4.178761"
                              y3="1.151361"
                              z3="2.403115"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-2.21724"
                              y3="0.708572"
                              z3="2.489502"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.149726"
                              y3="0.567478"
                              z3="3.485744"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.493833"
                              y3="0.42041"
                              z3="1.882832"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-4.237721"
                              y3="0.368032"
                              z3="2.677866"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-3.617596"
                              y3="-0.885259"
                              z3="1.116295"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-4.648126"
                              y3="-1.270131"
                              z3="0.650288"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.016166"
                              y3="1.001437"
                              z3="1.948207"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.765798"
                              y3="1.202683"
                              z3="0.435812"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.022676"
                              y3="1.05433"
                              z3="2.664164"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.001472"
                              y3="0.026672"
                              z3="0.026744"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.059746"
                              y3="2.031509"
                              z3="0.413185"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.873165"
                              y3="1.52136"
                              z3="-0.561674"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.465325"
                              y3="-0.86291"
                              z3="0.109945"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.415437"
                              y3="1.602196"
                              z3="-1.547211"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.625193"
                              y3="0.737499"
                              z3="-0.637667"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-2.454361"
                              y3="-1.580524"
                              z3="0.989444"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-2.694525"
                              y3="-2.39951"
                              z3="0.532827"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-3.828065"
                              y3="1.224649"
                              z3="1.229465"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-2.754593"
                              y3="3.049514"
                              z3="-0.172246"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-1.704842"
                              y3="3.870952"
                              z3="-0.289706"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.342159"
                              y3="0.046867"
                              z3="0.013829"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.994746"
                              y3="1.096043"
                              z3="0.00646"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.061359"
                              y3="-1.282546"
                              z3="0.106084"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.468066"
                              y3="-2.096957"
                              z3="-0.310649"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.96756"
                              y3="-1.202233"
                              z3="-0.495598"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.403033"
                              y3="-1.615282"
                              z3="1.577202"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.188429"
                              y3="-2.375264"
                              z3="1.591393"/>
                        <atom elementType="H"
                              id="a28"
                              x3="1.536539"
                              y3="-2.051382"
                              z3="2.07398"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.813245"
                              y3="-0.411051"
                              z3="2.432143"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.943128"
                              y3="0.233123"
                              z3="2.600074"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.836729"
                              y3="0.438038"
                              z3="1.747586"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.647332"
                              y3="-0.106745"
                              z3="1.457845"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.347651"
                              y3="0.870072"
                              z3="0.9155"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.392049"
                              y3="-0.800101"
                              z3="3.781306"/>
                        <atom elementType="O"
                              id="a35"
                              x3="4.449347"
                              y3="-0.383114"
                              z3="4.173833"/>
                        <atom elementType="O"
                              id="a36"
                              x3="2.590126"
                              y3="-1.62473"
                              z3="4.445664"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.990125"
                              y3="-1.822637"
                              z3="5.304838"/>
                        <atom elementType="H"
                              id="a38"
                              x3="4.179565"
                              y3="1.151235"
                              z3="2.391594"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-2.214569"
                              y3="0.690911"
                              z3="2.489418"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.148577"
                              y3="0.54876"
                              z3="3.485576"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.491934"
                              y3="0.410498"
                              z3="1.880743"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-4.2337"
                              y3="0.345387"
                              z3="2.676962"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-3.61778"
                              y3="-0.884117"
                              z3="1.096287"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-4.64566"
                              y3="-1.251667"
                              z3="0.610617"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.015627"
                              y3="0.998467"
                              z3="1.951742"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.763991"
                              y3="1.201389"
                              z3="0.440014"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.023986"
                              y3="1.059031"
                              z3="2.669817"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-0.002668"
                              y3="0.021636"
                              z3="0.030061"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.05348"
                              y3="2.026344"
                              z3="0.419362"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.869844"
                              y3="1.52971"
                              z3="-0.555867"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.471338"
                              y3="-0.866422"
                              z3="0.120213"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.411476"
                              y3="1.615026"
                              z3="-1.540763"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.625443"
                              y3="0.749821"
                              z3="-0.637093"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-2.460899"
                              y3="-1.591395"
                              z3="0.979954"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-2.702765"
                              y3="-2.403074"
                              z3="0.511241"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-3.828431"
                              y3="1.223751"
                              z3="1.239745"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-2.7452"
                              y3="3.058421"
                              z3="-0.155074"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-1.688425"
                              y3="3.87393"
                              z3="-0.248928"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.338212"
                              y3="0.037822"
                              z3="0.011605"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.993818"
                              y3="1.085034"
                              z3="-0.005452"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.054049"
                              y3="-1.292853"
                              z3="0.111026"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.457093"
                              y3="-2.10862"
                              z3="-0.297714"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.958726"
                              y3="-1.219651"
                              z3="-0.49383"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.398555"
                              y3="-1.61525"
                              z3="1.583885"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.181498"
                              y3="-2.377638"
                              z3="1.602256"/>
                        <atom elementType="H"
                              id="a28"
                              x3="1.531991"
                              y3="-2.04479"
                              z3="2.086146"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.814271"
                              y3="-0.405554"
                              z3="2.427971"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.946773"
                              y3="0.243463"
                              z3="2.591666"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.839975"
                              y3="0.434198"
                              z3="1.735265"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.647365"
                              y3="-0.116381"
                              z3="1.447498"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.351398"
                              y3="0.862298"
                              z3="0.900945"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.391819"
                              y3="-0.78114"
                              z3="3.781656"/>
                        <atom elementType="O"
                              id="a35"
                              x3="4.441344"
                              y3="-0.347637"
                              z3="4.177295"/>
                        <atom elementType="O"
                              id="a36"
                              x3="2.597182"
                              y3="-1.611834"
                              z3="4.447095"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.992926"
                              y3="-1.795554"
                              z3="5.311403"/>
                        <atom elementType="H"
                              id="a38"
                              x3="4.187321"
                              y3="1.149972"
                              z3="2.374159"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-2.217206"
                              y3="0.684208"
                              z3="2.489855"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.153736"
                              y3="0.541845"
                              z3="3.486145"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.493931"
                              y3="0.40805"
                              z3="1.87806"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-4.237064"
                              y3="0.340707"
                              z3="2.672859"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-3.620704"
                              y3="-0.883106"
                              z3="1.088113"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-4.647336"
                              y3="-1.243184"
                              z3="0.594208"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.017862"
                              y3="0.99529"
                              z3="1.955191"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.763984"
                              y3="1.199438"
                              z3="0.44407"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.02774"
                              y3="1.057051"
                              z3="2.675264"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-0.003995"
                              y3="0.018831"
                              z3="0.034063"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.051884"
                              y3="2.023043"
                              z3="0.425469"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.867866"
                              y3="1.531718"
                              z3="-0.552705"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.472487"
                              y3="-0.869125"
                              z3="0.12667"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.408108"
                              y3="1.616964"
                              z3="-1.536971"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.625864"
                              y3="0.75437"
                              z3="-0.635791"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-2.467084"
                              y3="-1.596483"
                              z3="0.977586"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-2.710419"
                              y3="-2.405838"
                              z3="0.505595"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-3.828323"
                              y3="1.224378"
                              z3="1.239861"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-2.73894"
                              y3="3.062553"
                              z3="-0.150372"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-1.678511"
                              y3="3.874009"
                              z3="-0.238169"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.336803"
                              y3="0.035108"
                              z3="0.011955"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.992231"
                              y3="1.082439"
                              z3="-0.008583"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.052855"
                              y3="-1.295313"
                              z3="0.112732"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.455693"
                              y3="-2.11186"
                              z3="-0.294161"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.957096"
                              y3="-1.223012"
                              z3="-0.492903"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.39817"
                              y3="-1.614729"
                              z3="1.58602"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.179859"
                              y3="-2.378367"
                              z3="1.605783"/>
                        <atom elementType="H"
                              id="a28"
                              x3="1.531245"
                              y3="-2.041517"
                              z3="2.090027"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.816351"
                              y3="-0.403288"
                              z3="2.426289"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.9497"
                              y3="0.247127"
                              z3="2.589329"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.842041"
                              y3="0.433437"
                              z3="1.729885"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.647342"
                              y3="-0.119345"
                              z3="1.440449"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.352345"
                              y3="0.861279"
                              z3="0.896005"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.394659"
                              y3="-0.774435"
                              z3="3.780913"/>
                        <atom elementType="O"
                              id="a35"
                              x3="4.442113"
                              y3="-0.335912"
                              z3="4.17657"/>
                        <atom elementType="O"
                              id="a36"
                              x3="2.6026"
                              y3="-1.606718"
                              z3="4.447387"/>
                        <atom elementType="H"
                              id="a37"
                              x3="2.997575"
                              y3="-1.786237"
                              z3="5.312944"/>
                        <atom elementType="H"
                              id="a38"
                              x3="4.192891"
                              y3="1.148919"
                              z3="2.367259"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-2.221862"
                              y3="0.681369"
                              z3="2.490288"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.160816"
                              y3="0.53814"
                              z3="3.486609"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.49782"
                              y3="0.408669"
                              z3="1.875336"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-4.243037"
                              y3="0.342105"
                              z3="2.668264"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-3.625526"
                              y3="-0.881136"
                              z3="1.083331"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-4.651318"
                              y3="-1.236725"
                              z3="0.584385"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.021119"
                              y3="0.991215"
                              z3="1.958043"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.764826"
                              y3="1.196855"
                              z3="0.447513"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.032002"
                              y3="1.05075"
                              z3="2.679645"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-0.004734"
                              y3="0.016318"
                              z3="0.037468"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.051963"
                              y3="2.019846"
                              z3="0.431078"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.866459"
                              y3="1.531628"
                              z3="-0.55098"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.472489"
                              y3="-0.87197"
                              z3="0.130725"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.404846"
                              y3="1.616018"
                              z3="-1.534458"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.626231"
                              y3="0.756199"
                              z3="-0.635492"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-2.474109"
                              y3="-1.598579"
                              z3="0.977095"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-2.718533"
                              y3="-2.406844"
                              z3="0.503787"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-3.828761"
                              y3="1.226508"
                              z3="1.237293"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-2.73437"
                              y3="3.064603"
                              z3="-0.149706"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-1.671588"
                              y3="3.873169"
                              z3="-0.235808"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.335989"
                              y3="0.033868"
                              z3="0.013399"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.990199"
                              y3="1.081986"
                              z3="-0.008293"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.053574"
                              y3="-1.295727"
                              z3="0.113975"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.4572"
                              y3="-2.113037"
                              z3="-0.292557"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.957496"
                              y3="-1.222486"
                              z3="-0.492054"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.399787"
                              y3="-1.614239"
                              z3="1.587224"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.1811"
                              y3="-2.378264"
                              z3="1.607119"/>
                        <atom elementType="H"
                              id="a28"
                              x3="1.532932"
                              y3="-2.040053"
                              z3="2.092179"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.819125"
                              y3="-0.402083"
                              z3="2.425885"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.952511"
                              y3="0.24824"
                              z3="2.589597"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.843608"
                              y3="0.434127"
                              z3="1.727039"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.647274"
                              y3="-0.119401"
                              z3="1.43447"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.351905"
                              y3="0.862791"
                              z3="0.894701"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.399474"
                              y3="-0.771562"
                              z3="3.780118"/>
                        <atom elementType="O"
                              id="a35"
                              x3="4.446694"
                              y3="-0.331164"
                              z3="4.174343"/>
                        <atom elementType="O"
                              id="a36"
                              x3="2.609307"
                              y3="-1.604497"
                              z3="4.447954"/>
                        <atom elementType="H"
                              id="a37"
                              x3="3.005293"
                              y3="-1.782805"
                              z3="5.313306"/>
                        <atom elementType="H"
                              id="a38"
                              x3="4.197466"
                              y3="1.148459"
                              z3="2.364082"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-2.226059"
                              y3="0.680942"
                              z3="2.490511"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.166389"
                              y3="0.536236"
                              z3="3.486702"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.501543"
                              y3="0.410592"
                              z3="1.873524"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-4.248177"
                              y3="0.344893"
                              z3="2.665194"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-3.629851"
                              y3="-0.878498"
                              z3="1.080446"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-4.65494"
                              y3="-1.231297"
                              z3="0.578043"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.023919"
                              y3="0.987445"
                              z3="1.959537"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.765965"
                              y3="1.194577"
                              z3="0.449446"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.035103"
                              y3="1.04328"
                              z3="2.681823"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-0.005181"
                              y3="0.014554"
                              z3="0.039185"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.052961"
                              y3="2.017489"
                              z3="0.434712"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.865919"
                              y3="1.530629"
                              z3="-0.550521"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.472217"
                              y3="-0.874137"
                              z3="0.132085"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.402762"
                              y3="1.614385"
                              z3="-1.533328"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.626606"
                              y3="0.756235"
                              z3="-0.636137"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-2.479831"
                              y3="-1.598559"
                              z3="0.977452"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-2.724721"
                              y3="-2.406171"
                              z3="0.503286"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-3.8300"
                              y3="1.229319"
                              z3="1.235362"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-2.732265"
                              y3="3.064917"
                              z3="-0.150793"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-1.668395"
                              y3="3.872067"
                              z3="-0.236738"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.335496"
                              y3="0.033347"
                              z3="0.015065"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.988533"
                              y3="1.082232"
                              z3="-0.006373"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.054537"
                              y3="-1.295498"
                              z3="0.115115"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.458868"
                              y3="-2.113386"
                              z3="-0.291288"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.958072"
                              y3="-1.221179"
                              z3="-0.491381"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.401937"
                              y3="-1.613945"
                              z3="1.588102"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.183504"
                              y3="-2.37773"
                              z3="1.607348"/>
                        <atom elementType="H"
                              id="a28"
                              x3="1.535572"
                              y3="-2.039957"
                              z3="2.093728"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.821655"
                              y3="-0.401623"
                              z3="2.426351"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.954701"
                              y3="0.247947"
                              z3="2.591221"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.844596"
                              y3="0.435274"
                              z3="1.726053"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.647375"
                              y3="-0.118087"
                              z3="1.430748"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.35093"
                              y3="0.864705"
                              z3="0.89524"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.404307"
                              y3="-0.770839"
                              z3="3.779681"/>
                        <atom elementType="O"
                              id="a35"
                              x3="4.452091"
                              y3="-0.330101"
                              z3="4.172043"/>
                        <atom elementType="O"
                              id="a36"
                              x3="2.615569"
                              y3="-1.603981"
                              z3="4.448893"/>
                        <atom elementType="H"
                              id="a37"
                              x3="3.013305"
                              y3="-1.782433"
                              z3="5.313412"/>
                        <atom elementType="H"
                              id="a38"
                              x3="4.200281"
                              y3="1.148651"
                              z3="2.363152"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-2.22926"
                              y3="0.681298"
                              z3="2.490545"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.170148"
                              y3="0.534855"
                              z3="3.486516"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.504591"
                              y3="0.412658"
                              z3="1.872466"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-4.251858"
                              y3="0.347071"
                              z3="2.663549"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-3.633361"
                              y3="-0.87565"
                              z3="1.0782"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-4.657866"
                              y3="-1.226307"
                              z3="0.573089"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.026005"
                              y3="0.984166"
                              z3="1.960086"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.767069"
                              y3="1.192737"
                              z3="0.450316"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.037091"
                              y3="1.03612"
                              z3="2.682516"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-0.005538"
                              y3="0.013323"
                              z3="0.039671"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.05421"
                              y3="2.015809"
                              z3="0.43687"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.865937"
                              y3="1.529495"
                              z3="-0.550641"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.472039"
                              y3="-0.875703"
                              z3="0.131896"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.401683"
                              y3="1.612947"
                              z3="-1.532954"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.627039"
                              y3="0.755612"
                              z3="-0.63712"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-2.484347"
                              y3="-1.597575"
                              z3="0.977545"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-2.729397"
                              y3="-2.404547"
                              z3="0.502392"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-3.831714"
                              y3="1.232202"
                              z3="1.23469"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-2.731645"
                              y3="3.06445"
                              z3="-0.152122"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-1.667302"
                              y3="3.870994"
                              z3="-0.237853"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.335127"
                              y3="0.032976"
                              z3="0.016585"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.987341"
                              y3="1.082407"
                              z3="-0.004105"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.055195"
                              y3="-1.29534"
                              z3="0.11631"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.45986"
                              y3="-2.11366"
                              z3="-0.28971"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.95826"
                              y3="-1.22039"
                              z3="-0.490818"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.40396"
                              y3="-1.613776"
                              z3="1.588999"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.185998"
                              y3="-2.377102"
                              z3="1.607356"/>
                        <atom elementType="H"
                              id="a28"
                              x3="1.538286"
                              y3="-2.040371"
                              z3="2.095304"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.823829"
                              y3="-0.401433"
                              z3="2.427146"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.956501"
                              y3="0.247315"
                              z3="2.593171"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.845339"
                              y3="0.436355"
                              z3="1.725839"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.647782"
                              y3="-0.116517"
                              z3="1.428731"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.350064"
                              y3="0.866075"
                              z3="0.89611"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.408572"
                              y3="-0.770726"
                              z3="3.779564"/>
                        <atom elementType="O"
                              id="a35"
                              x3="4.456973"
                              y3="-0.32992"
                              z3="4.170222"/>
                        <atom elementType="O"
                              id="a36"
                              x3="2.621087"
                              y3="-1.604044"
                              z3="4.449992"/>
                        <atom elementType="H"
                              id="a37"
                              x3="3.020553"
                              y3="-1.782825"
                              z3="5.313642"/>
                        <atom elementType="H"
                              id="a38"
                              x3="4.201899"
                              y3="1.149315"
                              z3="2.362903"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a31 a32" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-2.229996"
                              y3="0.681527"
                              z3="2.490496"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.170768"
                              y3="0.534339"
                              z3="3.486348"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-3.505422"
                              y3="0.413371"
                              z3="1.872389"/>
                        <atom elementType="H"
                              id="a4"
                              x3="-4.252544"
                              y3="0.347272"
                              z3="2.66357"/>
                        <atom elementType="C"
                              id="a5"
                              x3="-3.63433"
                              y3="-0.87443"
                              z3="1.077339"/>
                        <atom elementType="O"
                              id="a6"
                              x3="-4.65864"
                              y3="-1.224294"
                              z3="0.571281"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.026463"
                              y3="0.983074"
                              z3="1.959949"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.767454"
                              y3="1.192203"
                              z3="0.450256"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-0.037365"
                              y3="1.033571"
                              z3="2.682233"/>
                        <atom elementType="N"
                              id="a10"
                              x3="-0.005664"
                              y3="0.013043"
                              z3="0.039358"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-0.054753"
                              y3="2.015422"
                              z3="0.437139"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-1.866194"
                              y3="1.52906"
                              z3="-0.550812"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.472047"
                              y3="-0.876072"
                              z3="0.131263"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.401772"
                              y3="1.612501"
                              z3="-1.533045"/>
                        <atom elementType="H"
                              id="a15"
                              x3="-2.627312"
                              y3="0.755213"
                              z3="-0.637471"/>
                        <atom elementType="O"
                              id="a16"
                              x3="-2.485626"
                              y3="-1.596906"
                              z3="0.977255"/>
                        <atom elementType="H"
                              id="a17"
                              x3="-2.730668"
                              y3="-2.403533"
                              z3="0.501518"/>
                        <atom elementType="H"
                              id="a18"
                              x3="-3.832614"
                              y3="1.233335"
                              z3="1.235192"/>
                        <atom elementType="S"
                              id="a19"
                              x3="-2.731917"
                              y3="3.064048"
                              z3="-0.152521"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-1.667567"
                              y3="3.8706"
                              z3="-0.238063"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.335012"
                              y3="0.032821"
                              z3="0.01707"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.987105"
                              y3="1.082338"
                              z3="-0.003219"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.055235"
                              y3="-1.295408"
                              z3="0.116843"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.45982"
                              y3="-2.113843"
                              z3="-0.288823"/>
                        <atom elementType="H"
                              id="a25"
                              x3="2.958074"
                              y3="-1.220509"
                              z3="-0.490628"/>
                        <atom elementType="C"
                              id="a26"
                              x3="2.404603"
                              y3="-1.613732"
                              z3="1.589429"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.18684"
                              y3="-2.37686"
                              z3="1.607415"/>
                        <atom elementType="H"
                              id="a28"
                              x3="1.539245"
                              y3="-2.04058"
                              z3="2.096054"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.824543"
                              y3="-0.401392"
                              z3="2.42754"/>
                        <atom elementType="H"
                              id="a30"
                              x3="1.957111"
                              y3="0.247099"
                              z3="2.593967"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.8456"
                              y3="0.436685"
                              z3="1.725943"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.648196"
                              y3="-0.115912"
                              z3="1.428751"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.349917"
                              y3="0.866144"
                              z3="0.89631"/>
                        <atom elementType="C"
                              id="a34"
                              x3="3.409965"
                              y3="-0.77075"
                              z3="3.77965"/>
                        <atom elementType="O"
                              id="a35"
                              x3="4.458575"
                              y3="-0.329947"
                              z3="4.169759"/>
                        <atom elementType="O"
                              id="a36"
                              x3="2.622882"
                              y3="-1.604113"
                              z3="4.450486"/>
                        <atom elementType="H"
                              id="a37"
                              x3="3.022912"
                              y3="-1.782967"
                              z3="5.313859"/>
                        <atom elementType="H"
                              id="a38"
                              x3="4.202008"
                              y3="1.149877"
                              z3="2.362821"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a7" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a18" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a8 a12" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a8 a11" order="S"/>
                        <bond atomRefs2="a10 a21" order="S"/>
                        <bond atomRefs2="a10 a13" order="S"/>
                        <bond atomRefs2="a12 a19" order="S"/>
                        <bond atomRefs2="a12 a14" order="S"/>
                        <bond atomRefs2="a12 a15" order="S"/>
                        <bond atomRefs2="a16 a17" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a23 a26" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a26 a29" order="S"/>
                        <bond atomRefs2="a26 a27" order="S"/>
                        <bond atomRefs2="a26 a28" order="S"/>
                        <bond atomRefs2="a29 a34" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a31 a33" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a31 a32" 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">-1406.310520450035</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.315912929495</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.316087557653</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.316220000467</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.316279278532</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.316328187690</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.316349036377</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.316362242979</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.316377625750</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.316391234099</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.316395975009</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.316399270003</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.316401675645</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.316403446432</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.316403986579</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">0.325271 0.007009 -0.054171 0.052743 -0.412905 0.143340 -0.349496 -0.126534 0.052614 0.347471 0.047077 -0.240755 -0.014975 0.019749 0.009302 0.307412 -0.067860 0.022624 0.491010 -0.133568 -0.328622 0.121827 -0.006473 0.039198 0.039952 -0.003431 0.038317 0.045764 -0.062904 0.038062 0.578525 0.047360 -0.043515 -0.420035 0.113363 0.374817 -0.047873 0.050310</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">7.1542 0.8065 6.1177 0.8386 5.7110 8.2594 5.7640 5.9748 8.4161 7.1808 0.8600 6.1322 0.8038 0.8534 0.8967 8.3264 0.7506 0.8612 16.1199 0.8931 5.7291 8.4038 6.2057 0.8808 0.8647 6.2209 0.8691 0.8720 5.9872 0.8382 7.0822 0.7840 0.7673 5.7034 8.3124 8.2552 0.7391 0.7645</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">-0.1542 0.1935 -0.1177 0.1614 0.2890 -0.2594 0.2360 0.0252 -0.4161 -0.1808 0.1400 -0.1322 0.1962 0.1466 0.1033 -0.3264 0.2494 0.1388 -0.1199 0.1069 0.2709 -0.4038 -0.2057 0.1192 0.1353 -0.2209 0.1309 0.1280 0.0128 0.1618 -0.0822 0.2160 0.2327 0.2966 -0.3124 -0.2552 0.2609 0.2355</array>
                     <array dataType="xsd:double" dictRef="o:va" size="38">3.1400 1.0120 3.8130 0.9977 4.2306 2.2504 4.2801 3.6857 2.0808 3.2659 1.0469 3.9605 1.0258 0.9983 1.0139 2.1081 1.0061 1.0357 2.1760 1.0219 4.1612 2.1031 3.8476 1.0148 1.0123 3.8644 1.0032 1.0170 3.6777 1.0993 3.6130 0.9881 1.0818 4.3927 2.1866 2.2457 0.9992 0.9895</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="38">3.1400 1.0120 3.8130 0.9977 4.2306 2.2504 4.2801 3.6857 2.0808 3.2659 1.0469 3.9605 1.0258 0.9983 1.0139 2.1081 1.0061 1.0357 2.1760 1.0219 4.1612 2.1031 3.8476 1.0148 1.0123 3.8644 1.0032 1.0170 3.6777 1.0993 3.6130 0.9881 1.0818 4.3927 2.1866 2.2457 0.9992 0.9895</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">0.9424 0.9195 1.2895 0.9735 0.9164 0.9597 2.1705 1.1082 0.9124 1.9204 0.8244 0.9815 0.9250 0.1142 0.9433 1.3629 0.9805 0.9762 1.0261 0.9369 1.0042 1.7553 0.9201 0.2362 1.0027 1.0123 0.9054 0.9895 0.9857 0.9213 0.9195 0.9109 0.9730 0.9413 0.8079 0.9171 2.0554 1.2890 0.9372</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="39">0 1 0 2 0 6 2 3 2 4 2 17 4 5 4 15 6 7 6 8 7 9 7 10 7 11 8 29 9 12 9 20 11 13 11 14 11 18 15 16 18 19 20 21 20 22 21 32 22 23 22 24 22 25 25 26 25 27 25 28 28 29 28 30 28 33 30 31 30 32 30 37 33 34 33 35 35 36</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="38">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="38">N H C H C O C C O N H C H H H O H H S H C O C H H C H H C H N H H C O O H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="38">-0.154176 0.193477 -0.117663 0.161385 0.289020 -0.259440 0.235981 0.025206 -0.416064 -0.180780 0.140008 -0.132154 0.196210 0.146602 0.103294 -0.326377 0.249359 0.138842 -0.119931 0.106914 0.270899 -0.403788 -0.205729 0.119169 0.135299 -0.220949 0.130879 0.127960 0.012825 0.161788 -0.082180 0.215971 0.232689 0.296649 -0.312360 -0.255211 0.260873 0.235503</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">49.04 59.05 79.86 97.29 100.54 112.40 117.20 127.51 140.81 146.73 168.51 188.88 204.39 237.20 277.53 295.01 310.06 317.32 325.17 358.18 367.65 384.80 400.39 440.65 456.24 480.71 507.69 534.55 538.41 582.27 600.66 619.13 637.69 691.62 716.32 731.01 740.91 755.44 777.48 785.38 795.69 802.78 813.67 825.64 832.50 883.63 927.29 941.69 969.10 997.08 1017.37 1039.26 1044.90 1083.72 1119.78 1133.11 1162.22 1169.88 1209.19 1212.84 1227.90 1231.64 1251.06 1292.65 1307.49 1308.65 1328.94 1366.29 1375.12 1376.93 1392.49 1403.04 1410.08 1423.24 1437.99 1455.24 1466.56 1477.09 1499.77 1511.47 1517.49 1521.00 1526.36 1584.42 1640.93 1675.82 1685.01 1690.83 1778.78 1818.67 2496.88 2628.95 2921.61 2991.37 2994.45 3001.86 3008.86 3034.11 3039.25 3054.33 3060.95 3063.10 3342.11 3405.91 3483.15 3483.90 3589.23 3600.71</array>
                  <array dataType="xsd:double" dictRef="o:t2" size="108">0.001472 0.000280 0.001375 0.000571 0.000601 0.000547 0.001256 0.000907 0.004659 0.003840 0.000703 0.002758 0.001525 0.005304 0.001499 0.002349 0.000185 0.000498 0.007971 0.007216 0.003557 0.000415 0.004471 0.012277 0.000959 0.001195 0.002524 0.001522 0.000450 0.001266 0.003347 0.001146 0.002445 0.002922 0.003295 0.001177 0.000838 0.003058 0.003998 0.002910 0.003029 0.005770 0.007107 0.004416 0.001604 0.000473 0.001499 0.000290 0.000077 0.001875 0.000665 0.000470 0.000718 0.001860 0.002211 0.001054 0.004467 0.002579 0.003275 0.003505 0.005043 0.007424 0.004689 0.000160 0.001718 0.001019 0.000933 0.000679 0.001783 0.000490 0.000454 0.008714 0.002184 0.002087 0.007476 0.000412 0.022673 0.004505 0.000807 0.000454 0.001163 0.000211 0.000887 0.007239 0.000250 0.000615 0.008613 0.016876 0.010835 0.011258 0.026613 0.000002 0.004260 0.000054 0.000487 0.000087 0.000141 0.000166 0.000039 0.000088 0.000016 0.000049 0.002008 0.001133 0.002074 0.001041 0.001793 0.002770</array>
                  <matrix cols="3"
                          dataType="xsd:double"
                          dictRef="cc:displacement"
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               </module>
               <module cmlx:templateRef="orbitalenergies">
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         <module dictRef="cc:finalization" id="finalization">
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                        id="a28"
                        x3="1.539469"
                        y3="-2.040547"
                        z3="2.096403"/>
                  <atom elementType="C"
                        id="a29"
                        x3="2.824759"
                        y3="-0.401321"
                        z3="2.427642"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.95733"
                        y3="0.247144"
                        z3="2.594161"/>
                  <atom elementType="N"
                        id="a31"
                        x3="3.845715"
                        y3="0.436757"
                        z3="1.72591"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.648467"
                        y3="-0.115754"
                        z3="1.428984"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.349988"
                        y3="0.865922"
                        z3="0.896142"/>
                  <atom elementType="C"
                        id="a34"
                        x3="3.410361"
                        y3="-0.77064"
                        z3="3.779684"/>
                  <atom elementType="O"
                        id="a35"
                        x3="4.459036"
                        y3="-0.329844"
                        z3="4.169629"/>
                  <atom elementType="O"
                        id="a36"
                        x3="2.62336"
                        y3="-1.603958"
                        z3="4.450675"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.023505"
                        y3="-1.782754"
                        z3="5.314006"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.20189"
                        y3="1.150235"
                        z3="2.362593"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a26 a29" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a38" order="S"/>
                  <bond atomRefs2="a31 a32" 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">-1406.23033876</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">1858.03452632</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3264.26486508</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5599.88727255</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2335.62240748</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2806.88042093</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1400.65008217</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00398405</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">81.000015586599</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">81.000015586599</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">162.000031173199</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-105.321202081000</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-7.053369521059</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-112.374571602059</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">-1405.98202278</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1405.98107857</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1405.98107857</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.06596512</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-1406.04704369</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.26347676</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="883">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882</array>
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                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="883"
                            units="nonsi:electronvolt">-2420.9192 -528.1676 -527.7286 -526.6705 -526.1807 -525.8566 -525.3273 -399.1587 -396.8816 -396.4104 -287.3594 -286.5579 -286.5475 -285.9841 -285.5817 -284.5547 -284.3137 -284.2687 -284.0152 -283.7528 -221.6777 -166.0667 -165.9533 -165.8049 -38.0401 -37.3380 -36.2983 -35.6514 -35.4937 -34.7732 -34.7501 -32.9786 -32.3998 -30.0316 -29.0463 -27.9938 -27.4051 -26.5579 -25.1244 -24.3644 -24.1324 -23.8136 -23.7108 -23.0738 -23.0288 -22.8206 -21.3753 -20.9627 -20.6951 -20.6071 -20.3831 -20.1502 -20.0310 -19.9725 -19.4833 -19.4076 -19.1878 -19.0853 -18.9016 -18.6238 -18.2515 -17.9155 -17.7246 -17.5716 -17.4318 -17.2134 -17.0812 -16.8912 -16.6647 -16.5120 -16.1201 -15.8207 -15.2023 -15.0470 -14.7758 -14.3650 -14.3540 -14.1509 -13.3548 -13.0981 -12.3221 -1.8207 -1.4732 -1.2402 -0.8375 -0.7535 -0.3158 -0.3111 -0.1514 0.1551 0.3998 0.5224 0.8146 0.9653 1.1997 1.2837 1.4153 1.5138 1.7199 1.9622 2.1401 2.3021 2.3590 2.7243 2.7992 3.0485 3.2253 3.3150 3.5795 3.7188 3.7920 3.9178 4.1483 4.3211 4.4239 4.5573 4.6379 4.9959 5.0568 5.2163 5.3683 5.4504 5.6080 5.7518 5.9857 6.1051 6.1648 6.3321 6.4426 6.6507 6.7026 6.8136 7.0806 7.4526 7.6020 7.6550 7.9207 7.9824 8.0302 8.2139 8.2528 8.6261 8.7120 8.8280 8.9024 9.1349 9.2156 9.2749 9.4285 9.5819 9.7650 9.8155 9.9129 10.1458 10.1990 10.3124 10.3663 10.4942 10.5898 10.7475 10.8216 11.0212 11.1286 11.1654 11.3334 11.3834 11.6461 11.7003 11.7045 11.9544 11.9884 12.1909 12.2564 12.3916 12.6235 12.7939 12.9030 13.0533 13.1112 13.1409 13.3155 13.7790 13.8590 13.9810 14.0716 14.4032 14.5131 14.7180 14.9278 14.9799 15.0837 15.2694 15.4798 15.6051 15.8208 15.9029 16.0752 16.4717 16.7112 16.8830 17.0717 17.2971 17.3407 17.5242 17.6798 17.7383 17.9745 18.3016 18.4274 18.8435 18.9344 19.1147 19.2953 19.4499 19.7484 19.8585 20.1619 20.5725 20.8840 20.9423 21.0803 21.2176 21.5256 21.6534 21.7986 21.9455 22.1357 22.3448 22.4288 22.7276 22.8095 22.9056 23.3125 23.4128 23.4991 23.7480 23.9435 24.2446 24.3630 24.5412 24.8993 25.0012 25.0223 25.1660 25.5583 25.7287 25.8301 25.9195 26.1543 26.3555 26.4024 26.5258 26.6306 27.1640 27.2675 27.3108 27.7202 27.8733 28.0962 28.2489 28.5531 28.6902 28.7604 29.0178 29.1013 29.2311 29.4236 29.8098 30.0071 30.1012 30.1641 30.5143 31.0160 31.0982 31.2179 31.4062 31.4493 31.5784 31.9218 32.0647 32.2377 32.2941 32.4204 32.6014 32.9922 33.2348 33.4629 33.5015 33.8164 33.9258 34.0058 34.1282 34.3232 34.4297 34.5514 34.9035 35.1015 35.3548 35.5595 35.6985 36.1810 36.2577 36.5530 36.8112 36.9061 37.0678 37.0870 37.3245 37.7334 37.7893 37.8980 38.3029 38.4208 38.7581 39.1142 39.2370 39.3987 39.4996 39.7485 39.9516 39.9933 40.1176 40.2913 40.4554 40.8005 40.9208 41.0855 41.3074 41.4695 41.5804 41.8667 41.9110 42.2212 42.3011 42.4122 42.6832 43.0061 43.1149 43.2341 43.5331 43.7652 44.2131 44.3019 44.6077 44.9346 45.1422 45.3263 45.4857 45.6646 45.7306 45.8126 46.5867 46.6496 46.9728 47.1190 47.2391 47.4079 47.6659 48.1870 48.2283 48.5844 48.8693 49.0983 49.5527 49.7721 49.8891 50.0266 50.2054 50.4825 51.0786 51.3533 51.5143 51.7876 51.9884 52.0594 52.2599 52.5517 52.9155 53.1446 53.2007 53.5103 53.5650 53.8616 53.9677 54.2326 54.5788 54.9947 55.2564 55.3705 55.6519 55.8669 56.0150 56.3458 56.5389 56.7647 57.0369 57.5268 57.7583 57.8066 58.0381 58.7379 59.0554 59.2534 59.5924 59.7959 60.2177 60.5877 60.9122 61.0490 61.2893 61.9783 62.2663 62.7287 63.0096 63.1595 63.3044 63.6667 64.1147 64.7613 64.8358 65.2602 65.7654 66.1630 66.3744 66.4430 66.7696 66.9627 67.4674 67.8411 68.4907 68.7407 69.1233 69.6176 69.8541 70.2644 70.3548 70.5522 70.7424 71.1241 71.3336 71.6247 71.7898 71.9920 72.2178 72.3983 72.8081 73.0479 73.1588 73.3500 73.6407 73.8691 74.2953 74.4648 74.7471 75.1739 75.2803 75.4448 75.6639 75.8755 76.0736 76.4249 76.5988 76.9746 77.3744 77.5083 77.7766 77.8589 78.1822 78.2871 78.6165 78.6988 78.8630 79.2013 79.2325 79.3937 79.6427 79.9445 80.1941 80.4652 80.9293 80.9590 81.2028 81.3416 81.4693 81.7865 82.0060 82.2904 82.5723 82.7224 82.9075 82.9349 83.2759 83.3334 83.4729 83.5969 83.6600 83.7837 83.9646 84.1919 84.4212 84.4985 84.6520 84.8702 85.1670 85.2692 85.3296 85.6231 85.7238 85.8370 86.1471 86.2268 86.4041 86.6385 86.8561 87.0374 87.2299 87.2667 87.5127 87.6964 87.8442 87.9412 88.0007 88.3010 88.5149 88.8529 88.8927 89.0626 89.2758 89.5217 89.5972 89.8125 89.8950 90.2702 90.4923 90.5924 90.6771 90.9156 91.1469 91.4009 91.4884 91.7114 92.0217 92.1000 92.2800 92.3533 92.6047 92.6379 93.1384 93.3047 93.5799 93.6679 93.9014 94.1159 94.2690 94.5455 94.6617 94.8334 95.1588 95.2806 95.4418 95.7278 95.8365 96.0746 96.4718 96.6386 96.9636 97.1589 97.3599 97.4571 97.5065 97.7110 98.2409 98.3078 98.4624 98.7297 98.7419 99.0303 99.1660 99.2677 99.5676 99.8234 100.0402 100.0946 100.4572 100.6983 100.7769 101.0170 101.1367 101.3883 101.5602 101.9235 102.1511 102.3335 102.5598 102.7205 103.0281 103.3011 103.8048 103.8991 104.3672 104.5585 104.7653 105.0229 105.2419 105.4022 105.5852 105.7412 106.0203 106.2951 106.5173 106.6492 106.8161 107.0846 107.3152 107.4180 107.8647 107.9660 108.4524 108.5840 108.6382 108.9627 109.1070 109.2209 109.2941 109.4903 109.5795 109.7155 109.9752 110.1876 110.3254 110.4502 110.7508 111.0554 111.2134 111.6058 111.7120 111.9681 112.2762 112.4215 112.5887 112.7700 113.0298 113.3383 113.4646 113.6994 114.2691 114.4016 114.4854 114.9440 115.0820 115.1892 115.3234 115.9688 116.1147 116.2223 116.5636 116.6268 117.1118 117.4514 117.4563 117.7960 117.9268 118.0686 118.2973 118.7446 118.9179 119.2490 119.5872 119.6911 120.0512 120.5161 120.5993 120.6929 121.0963 121.5034 121.5880 122.0934 122.4232 122.8321 123.3238 123.4692 124.3151 124.7355 124.8970 125.2388 125.5841 125.9409 126.5223 126.7998 127.1752 127.2694 127.6207 128.1698 128.2274 128.3720 128.7090 129.0732 129.2761 129.4561 129.6748 130.0140 130.1937 130.5250 130.6594 131.2295 131.2833 131.5070 131.7558 132.0447 132.4644 132.6330 133.2223 133.8377 134.1617 134.3239 134.5158 134.6098 134.9257 135.2176 136.0060 136.7767 136.9362 137.0597 137.4635 137.7903 138.3532 138.7096 139.1182 139.3171 139.6211 139.7761 140.2484 140.4064 140.7128 140.8624 141.0026 141.1864 141.2980 141.3605 141.9747 142.4836 143.0203 143.2812 143.7769 143.8903 144.5154 145.0147 145.4832 145.8093 146.0631 146.6052 146.6944 146.9907 147.2404 147.4329 147.5839 147.7380 147.8889 148.3109 148.4158 148.8829 149.1659 149.5914 149.9397 150.2146 150.3477 150.7587 151.1061 151.4553 152.1275 152.2467 152.5244 152.6884 152.9895 153.2548 153.5636 153.6440 154.2029 154.5815 154.8424 155.2883 155.7311 156.2467 156.8200 157.4356 158.0057 158.1049 158.4508 158.6435 159.4995 160.8779 161.3067 161.6470 161.8067 162.5334 163.4569 163.6267 164.3160 164.4288 165.1265 167.1121 167.6332 167.9183 168.7008 168.9268 170.8994 171.9424 172.3593 172.4564 172.8713 173.2039 173.9059 174.3677 175.0074 175.4730 175.6038 176.3070 176.4254 176.8615 177.4895 177.7103 178.0190 178.3971 178.8765 179.6377 179.8741 181.4013 181.7871 182.1610 182.1933 182.2671 183.7681 185.2920 185.4327 185.6116 185.9289 186.0552 186.2444 186.3551 186.4616 187.1548 187.4766 188.3487 188.7069 188.8818 189.4175 189.6461 192.7980 193.3212 194.1178 194.7622 196.8421 197.2692 197.5231 199.0237 201.8843 202.0709 202.9801 204.3860 204.4878 244.0298 254.0556 257.6780 551.7818 627.5387 629.4570 632.7745 633.3836 634.4024 635.4840 636.3663 636.7433 638.8609 639.8719 896.0049 898.6748 900.9857 1192.9511 1193.8504 1195.7283 1197.2355 1197.6673 1198.4125</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">-0.146710 0.187851 -0.124512 0.150655 0.287008 -0.254838 0.230158 0.029431 -0.409410 -0.173611 0.130149 -0.135236 0.182904 0.144525 0.106607 -0.312059 0.240552 0.143805 -0.123727 0.108554 0.268690 -0.400236 -0.210985 0.117865 0.133863 -0.225686 0.131217 0.128932 0.012266 0.165583 -0.055242 0.217504 0.227304 0.284355 -0.297252 -0.246894 0.252911 0.233709</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">0.339259 -0.004195 -0.050797 0.049814 -0.441260 0.153054 -0.369092 -0.127924 0.063504 0.359594 0.043023 -0.246483 -0.024410 0.014903 0.007034 0.336566 -0.086240 0.023567 0.511145 -0.142972 -0.355513 0.120351 -0.001064 0.034863 0.034840 0.002810 0.035367 0.042219 -0.055685 0.038538 0.609036 0.046396 -0.032455 -0.439438 0.129401 0.398609 -0.065526 0.049162</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">7.1467 0.8121 6.1245 0.8493 5.7130 8.2548 5.7698 5.9706 8.4094 7.1736 0.8699 6.1352 0.8171 0.8555 0.8934 8.3121 0.7594 0.8562 16.1237 0.8914 5.7313 8.4002 6.2110 0.8821 0.8661 6.2257 0.8688 0.8711 5.9877 0.8344 7.0552 0.7825 0.7727 5.7156 8.2973 8.2469 0.7471 0.7663</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">-0.1467 0.1879 -0.1245 0.1507 0.2870 -0.2548 0.2302 0.0294 -0.4094 -0.1736 0.1301 -0.1352 0.1829 0.1445 0.1066 -0.3121 0.2406 0.1438 -0.1237 0.1086 0.2687 -0.4002 -0.2110 0.1179 0.1339 -0.2257 0.1312 0.1289 0.0123 0.1656 -0.0552 0.2175 0.2273 0.2844 -0.2973 -0.2469 0.2529 0.2337</array>
                     <array dataType="xsd:double" dictRef="o:va" size="38">3.1281 1.0178 3.8259 0.9975 4.2530 2.2581 4.2931 3.6836 2.0900 3.2583 1.0569 3.9806 1.0342 1.0014 1.0120 2.1342 1.0135 1.0276 2.1771 1.0225 4.1746 2.1064 3.8473 1.0174 1.0158 3.8584 1.0047 1.0193 3.6882 1.0851 3.6529 0.9892 1.0787 4.4172 2.2014 2.2519 1.0065 0.9866</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="38">3.1281 1.0178 3.8259 0.9975 4.2530 2.2581 4.2931 3.6836 2.0900 3.2583 1.0569 3.9806 1.0342 1.0014 1.0120 2.1342 1.0135 1.0276 2.1771 1.0225 4.1746 2.1064 3.8473 1.0174 1.0158 3.8584 1.0047 1.0193 3.6882 1.0851 3.6529 0.9892 1.0787 4.4172 2.2014 2.2519 1.0065 0.9866</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="38">-0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="38">0.9486 0.9220 1.2846 0.9715 0.9098 0.9742 2.1738 1.1324 0.9175 1.9472 0.8213 0.9876 0.9246 0.9520 1.3552 0.9858 0.9730 1.0320 0.9445 1.0056 1.7946 0.9162 0.2037 1.0055 1.0179 0.9047 0.9902 0.9864 0.9191 0.9297 0.9089 0.9746 0.9410 0.8370 0.9244 2.0793 1.2938 0.9449</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="38">0 1 0 2 0 6 2 3 2 4 2 17 4 5 4 15 6 7 6 8 7 9 7 10 7 11 9 12 9 20 11 13 11 14 11 18 15 16 18 19 20 21 20 22 21 32 22 23 22 24 22 25 25 26 25 27 25 28 28 29 28 30 28 33 30 31 30 32 30 37 33 34 33 35 35 36</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.080910134</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.316404141882</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">7.49985 -4.49264 3.00722 -3.80628 2.21349 -1.59278 -3.48149 3.76338 0.28189</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">3.41464</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">8.67933</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">-1406.31640414</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.31111986</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.01854591</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">-1405.98390583</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.02137845</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.31111986</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.33249831</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1405.98390583</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1405.98296162</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
