<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        xmlns:o="http://www.iochem-bd.org/dictionary/orca/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        convention="convention:compchem"
        id="orca.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Orca</scalar>
               </parameter>
               <parameter dictRef="cc:programVersion">
                  <scalar dataType="xsd:string" id="copy.0">5.0.2</scalar>
               </parameter>
               <parameter dictRef="cc:programSubversion">
                  <scalar dataType="xsd:string" id="copy.1">RELEASE</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <module cmlx:templateRef="basis">
                  <list cmlx:templateRef="group">
                     <array dataType="xsd:integer" dictRef="o:group" size="5">1 2 3 4 5</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="5">11s6p2d1f 5s2p1d 11s6p2d1f 11s6p2d1f 14s9p3d1f</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="5">5s3p2d1f 3s2p1d 5s3p2d1f 5s3p2d1f 5s5p3d1f</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="38">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="38">N H C H C O C C O N H C H H H O H H S H C O C H H C H H C H N H H C O O H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="38">1 2 3 2 3 4 3 3 4 1 2 3 2 2 2 4 2 2 5 2 3 4 3 2 2 3 2 2 3 2 1 2 2 3 4 4 2 2</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-0.981193"
                        y3="1.868394"
                        z3="-2.289885"/>
                  <atom elementType="H"
                        id="a2"
                        x3="-1.604443"
                        y3="2.067514"
                        z3="-3.075102"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.439578"
                        y3="1.909069"
                        z3="-2.560108"/>
                  <atom elementType="H"
                        id="a4"
                        x3="0.665211"
                        y3="2.753646"
                        z3="-3.229862"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.981354"
                        y3="0.615277"
                        z3="-3.177466"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.63022"
                        y3="-0.507745"
                        z3="-2.865559"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.6794"
                        y3="1.520425"
                        z3="-1.163734"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.928566"
                        y3="1.124656"
                        z3="0.146282"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-2.902325"
                        y3="1.542212"
                        z3="-1.130903"/>
                  <atom elementType="N"
                        id="a10"
                        x3="0.0000"
                        y3="0.0000"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.761679"
                        y3="0.734009"
                        z3="0.752342"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.36663"
                        y3="2.349148"
                        z3="0.88586"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.451266"
                        y3="-0.900925"
                        z3="-0.159374"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.191281"
                        y3="3.066472"
                        z3="1.0198"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.443614"
                        y3="2.845996"
                        z3="0.336258"/>
                  <atom elementType="O"
                        id="a16"
                        x3="1.940776"
                        y3="0.876912"
                        z3="-4.084494"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.266608"
                        y3="0.016299"
                        z3="-4.427568"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.014421"
                        y3="2.06826"
                        z3="-1.630281"/>
                  <atom elementType="S"
                        id="a19"
                        x3="0.360383"
                        y3="1.988848"
                        z3="2.539946"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.775243"
                        y3="1.575736"
                        z3="3.154336"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.340223"
                        y3="0.0000"
                        z3="0.0000"/>
                  <atom elementType="O"
                        id="a22"
                        x3="2.025243"
                        y3="1.055207"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.010677"
                        y3="-1.371332"
                        z3="0.005964"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.445503"
                        y3="-2.064809"
                        z3="0.654311"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.935119"
                        y3="-1.766215"
                        z3="-1.024171"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.489375"
                        y3="-1.325002"
                        z3="0.418372"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.049021"
                        y3="-0.649679"
                        z3="-0.252573"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.920511"
                        y3="-2.33173"
                        z3="0.301062"/>
                  <atom elementType="C"
                        id="a29"
                        x3="3.745865"
                        y3="-0.900392"
                        z3="1.881092"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.120389"
                        y3="-1.500421"
                        z3="2.564091"/>
                  <atom elementType="N"
                        id="a31"
                        x3="3.449684"
                        y3="0.559329"
                        z3="2.107367"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.343202"
                        y3="0.998756"
                        z3="2.423023"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.066781"
                        y3="0.976351"
                        z3="1.190515"/>
                  <atom elementType="C"
                        id="a34"
                        x3="5.216464"
                        y3="-1.074891"
                        z3="2.294544"/>
                  <atom elementType="O"
                        id="a35"
                        x3="5.896972"
                        y3="-0.13721"
                        z3="2.666247"/>
                  <atom elementType="O"
                        id="a36"
                        x3="5.617208"
                        y3="-2.339216"
                        z3="2.186099"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.560077"
                        y3="-2.397195"
                        z3="2.458343"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.700117"
                        y3="0.72974"
                        z3="2.799592"/>
               </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 a32" order="S"/>
                  <bond atomRefs2="a31 a38" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
               </bondArray>
               <formula concise="C10H18N3O6S">
                  <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">290.1885</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-V</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-V</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.167000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.833000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.300000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1180</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">GSH-H_tc_135_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">1866.0507759239 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">4.899e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.185 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">0.093 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.282 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_135_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">1873.4693772478 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">4.701e-05</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.174 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">0.093 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.271 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-0.981193"
                                 y3="1.868394"
                                 z3="-2.289885">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-1.604443"
                                 y3="2.067514"
                                 z3="-3.075102">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.439578"
                                 y3="1.909069"
                                 z3="-2.560108">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a4"
                                 x3="0.665211"
                                 y3="2.753646"
                                 z3="-3.229862">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.981354"
                                 y3="0.615277"
                                 z3="-3.177466">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.63022"
                                 y3="-0.507745"
                                 z3="-2.865559">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.6794"
                                 y3="1.520425"
                                 z3="-1.163734">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.928566"
                                 y3="1.124656"
                                 z3="0.146282">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-2.902325"
                                 y3="1.542212"
                                 z3="-1.130903">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="0.0000"
                                 y3="0.0000"
                                 z3="0.0000">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.761679"
                                 y3="0.734009"
                                 z3="0.752342">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.36663"
                                 y3="2.349148"
                                 z3="0.88586">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.451266"
                                 y3="-0.900925"
                                 z3="-0.159374">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.191281"
                                 y3="3.066472"
                                 z3="1.0198">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.443614"
                                 y3="2.845996"
                                 z3="0.336258">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="1.940776"
                                 y3="0.876912"
                                 z3="-4.084494">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.266608"
                                 y3="0.016299"
                                 z3="-4.427568">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.014421"
                                 y3="2.06826"
                                 z3="-1.630281">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="S"
                                 id="a19"
                                 x3="0.360383"
                                 y3="1.988848"
                                 z3="2.539946">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">16</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.775243"
                                 y3="1.575736"
                                 z3="3.154336">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.340223"
                                 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="2.025243"
                                 y3="1.055207"
                                 z3="0.0000">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.010677"
                                 y3="-1.371332"
                                 z3="0.005964">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.445503"
                                 y3="-2.064809"
                                 z3="0.654311">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.935119"
                                 y3="-1.766215"
                                 z3="-1.024171">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.489375"
                                 y3="-1.325002"
                                 z3="0.418372">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.049021"
                                 y3="-0.649679"
                                 z3="-0.252573">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.920511"
                                 y3="-2.33173"
                                 z3="0.301062">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.745865"
                                 y3="-0.900392"
                                 z3="1.881092">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.120389"
                                 y3="-1.500421"
                                 z3="2.564091">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a31"
                                 x3="3.449684"
                                 y3="0.559329"
                                 z3="2.107367">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.343202"
                                 y3="0.998756"
                                 z3="2.423023">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.066781"
                                 y3="0.976351"
                                 z3="1.190515">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="5.216464"
                                 y3="-1.074891"
                                 z3="2.294544">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a35"
                                 x3="5.896972"
                                 y3="-0.13721"
                                 z3="2.666247">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a36"
                                 x3="5.617208"
                                 y3="-2.339216"
                                 z3="2.186099">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.560077"
                                 y3="-2.397195"
                                 z3="2.458343">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.700117"
                                 y3="0.72974"
                                 z3="2.799592">
                              <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 a32" order="S"/>
                           <bond atomRefs2="a31 a38" order="S"/>
                           <bond atomRefs2="a34 a36" order="S"/>
                           <bond atomRefs2="a34 a35" order="S"/>
                           <bond atomRefs2="a36 a37" order="S"/>
                        </bondArray>
                        <formula concise="C10H18N3O6S">
                           <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">290.1885</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="7">wB97X-D3BJ Opt Freq def2-TZVPP def2/J RIJCOSX VeryTightSCF</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">PAL8 defgrid3 TightOpt</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">4096</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">geom</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">MaxIter 300</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"># MaxStep 0.1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">Calc_Hess true</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">chelpg</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">grid 0.1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">rmax 3.0</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-0.980826"
                              y3="1.850249"
                              z3="-2.282016"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.603005"
                              y3="2.047716"
                              z3="-3.050861"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.431372"
                              y3="1.901811"
                              z3="-2.556154"/>
                        <atom elementType="H"
                              id="a4"
                              x3="0.642229"
                              y3="2.740532"
                              z3="-3.218619"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.98055"
                              y3="0.62481"
                              z3="-3.181555"/>
                        <atom elementType="O"
                              id="a6"
                              x3="0.641577"
                              y3="-0.491939"
                              z3="-2.886228"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.65748"
                              y3="1.503893"
                              z3="-1.154939"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.917025"
                              y3="1.11521"
                              z3="0.144547"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-2.869546"
                              y3="1.523444"
                              z3="-1.118402"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.015805"
                              y3="0.000843"
                              z3="0.00791"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.735973"
                              y3="0.726564"
                              z3="0.750746"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.375771"
                              y3="2.345189"
                              z3="0.872819"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.421943"
                              y3="-0.895159"
                              z3="-0.13367"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.200616"
                              y3="3.04641"
                              z3="0.991861"/>
                        <atom elementType="H"
                              id="a15"
                              x3="0.415927"
                              y3="2.845602"
                              z3="0.324199"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.935918"
                              y3="0.895118"
                              z3="-4.079143"/>
                        <atom elementType="H"
                              id="a17"
                              x3="2.263844"
                              y3="0.056236"
                              z3="-4.429635"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.005248"
                              y3="2.063011"
                              z3="-1.642973"/>
                        <atom elementType="S"
                              id="a19"
                              x3="0.326481"
                              y3="1.995441"
                              z3="2.503427"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.797925"
                              y3="1.605911"
                              z3="3.114314"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.345422"
                              y3="0.010353"
                              z3="0.006817"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.022446"
                              y3="1.051324"
                              z3="-0.000644"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.014312"
                              y3="-1.353967"
                              z3="0.022919"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.455163"
                              y3="-2.033739"
                              z3="0.670658"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.934948"
                              y3="-1.750579"
                              z3="-0.992987"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.487875"
                              y3="-1.312819"
                              z3="0.428106"/>
                        <atom elementType="H"
                              id="a27"
                              x3="4.044588"
                              y3="-0.649419"
                              z3="-0.238211"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.9063"
                              y3="-2.311896"
                              z3="0.308461"/>
                        <atom elementType="C"
                              id="a29"
                              x3="3.74681"
                              y3="-0.895146"
                              z3="1.88162"/>
                        <atom elementType="H"
                              id="a30"
                              x3="3.127517"
                              y3="-1.483631"
                              z3="2.561129"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.463267"
                              y3="0.5590"
                              z3="2.109908"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.340402"
                              y3="0.999499"
                              z3="2.414933"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.089288"
                              y3="0.972767"
                              z3="1.217465"/>
                        <atom elementType="C"
                              id="a34"
                              x3="5.209862"
                              y3="-1.09048"
                              z3="2.28089"/>
                        <atom elementType="O"
                              id="a35"
                              x3="5.901166"
                              y3="-0.174986"
                              z3="2.643053"/>
                        <atom elementType="O"
                              id="a36"
                              x3="5.590964"
                              y3="-2.354343"
                              z3="2.177379"/>
                        <atom elementType="H"
                              id="a37"
                              x3="6.51913"
                              y3="-2.42775"
                              z3="2.442882"/>
                        <atom elementType="H"
                              id="a38"
                              x3="2.734268"
                              y3="0.720414"
                              z3="2.804361"/>
                     </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 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-1.001349"
                              y3="1.823825"
                              z3="-2.293089"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.63037"
                              y3="2.021411"
                              z3="-3.056367"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.408081"
                              y3="1.899623"
                              z3="-2.572477"/>
                        <atom elementType="H"
                              id="a4"
                              x3="0.600811"
                              y3="2.735978"
                              z3="-3.243462"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.98029"
                              y3="0.628797"
                              z3="-3.189322"/>
                        <atom elementType="O"
                              id="a6"
                              x3="0.645838"
                              y3="-0.492253"
                              z3="-2.90479"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.66745"
                              y3="1.49664"
                              z3="-1.154504"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.917214"
                              y3="1.113712"
                              z3="0.140525"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-2.879406"
                              y3="1.522111"
                              z3="-1.106424"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.023664"
                              y3="0.007136"
                              z3="-0.000421"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.729547"
                              y3="0.718922"
                              z3="0.751464"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.382646"
                              y3="2.347841"
                              z3="0.867018"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.408623"
                              y3="-0.893187"
                              z3="-0.131364"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.213054"
                              y3="3.042426"
                              z3="0.986088"/>
                        <atom elementType="H"
                              id="a15"
                              x3="0.402655"
                              y3="2.855323"
                              z3="0.315709"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.950653"
                              y3="0.911843"
                              z3="-4.066937"/>
                        <atom elementType="H"
                              id="a17"
                              x3="2.289454"
                              y3="0.078087"
                              z3="-4.420135"/>
                        <atom elementType="H"
                              id="a18"
                              x3="0.982677"
                              y3="2.082857"
                              z3="-1.664764"/>
                        <atom elementType="S"
                              id="a19"
                              x3="0.324012"
                              y3="2.002046"
                              z3="2.496937"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.805809"
                              y3="1.65376"
                              z3="3.122305"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.353305"
                              y3="0.021509"
                              z3="0.007931"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.029294"
                              y3="1.063734"
                              z3="0.007962"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.021972"
                              y3="-1.343365"
                              z3="0.02463"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.463383"
                              y3="-2.01975"
                              z3="0.676446"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.938484"
                              y3="-1.74362"
                              z3="-0.989464"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.495678"
                              y3="-1.304646"
                              z3="0.427519"/>
                        <atom elementType="H"
                              id="a27"
                              x3="4.051916"
                              y3="-0.635082"
                              z3="-0.232858"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.913886"
                              y3="-2.302565"
                              z3="0.298124"/>
                        <atom elementType="C"
                              id="a29"
                              x3="3.752945"
                              y3="-0.900889"
                              z3="1.885028"/>
                        <atom elementType="H"
                              id="a30"
                              x3="3.127065"
                              y3="-1.489791"
                              z3="2.557834"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.478642"
                              y3="0.553435"
                              z3="2.121869"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.361659"
                              y3="0.990681"
                              z3="2.416237"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.097027"
                              y3="0.972958"
                              z3="1.234991"/>
                        <atom elementType="C"
                              id="a34"
                              x3="5.213036"
                              y3="-1.110962"
                              z3="2.285475"/>
                        <atom elementType="O"
                              id="a35"
                              x3="5.916388"
                              y3="-0.201455"
                              z3="2.640723"/>
                        <atom elementType="O"
                              id="a36"
                              x3="5.577399"
                              y3="-2.380365"
                              z3="2.190755"/>
                        <atom elementType="H"
                              id="a37"
                              x3="6.505126"
                              y3="-2.465242"
                              z3="2.45551"/>
                        <atom elementType="H"
                              id="a38"
                              x3="2.762698"
                              y3="0.714015"
                              z3="2.829664"/>
                     </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 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-1.029764"
                              y3="1.777612"
                              z3="-2.304201"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.665905"
                              y3="1.972813"
                              z3="-3.062191"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.376507"
                              y3="1.890236"
                              z3="-2.585477"/>
                        <atom elementType="H"
                              id="a4"
                              x3="0.543715"
                              y3="2.721501"
                              z3="-3.269944"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.990501"
                              y3="0.631109"
                              z3="-3.185275"/>
                        <atom elementType="O"
                              id="a6"
                              x3="0.663277"
                              y3="-0.497586"
                              z3="-2.924434"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.684936"
                              y3="1.484261"
                              z3="-1.150307"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.921592"
                              y3="1.109501"
                              z3="0.138173"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-2.895918"
                              y3="1.523639"
                              z3="-1.086224"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.029138"
                              y3="0.012982"
                              z3="-0.013475"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.723811"
                              y3="0.706281"
                              z3="0.75701"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.393739"
                              y3="2.349231"
                              z3="0.860364"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.395951"
                              y3="-0.891637"
                              z3="-0.139094"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.230829"
                              y3="3.034998"
                              z3="0.983992"/>
                        <atom elementType="H"
                              id="a15"
                              x3="0.381626"
                              y3="2.865409"
                              z3="0.303084"/>
                        <atom elementType="O"
                              id="a16"
                              x3="1.9927"
                              y3="0.938624"
                              z3="-4.018546"/>
                        <atom elementType="H"
                              id="a17"
                              x3="2.356572"
                              y3="0.114914"
                              z3="-4.370474"/>
                        <atom elementType="H"
                              id="a18"
                              x3="0.947798"
                              y3="2.108232"
                              z3="-1.68304"/>
                        <atom elementType="S"
                              id="a19"
                              x3="0.324867"
                              y3="2.009014"
                              z3="2.486333"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.809472"
                              y3="1.734685"
                              z3="3.139672"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.358426"
                              y3="0.033984"
                              z3="0.007381"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.030703"
                              y3="1.07888"
                              z3="0.020741"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.029829"
                              y3="-1.329821"
                              z3="0.01878"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.473834"
                              y3="-2.006244"
                              z3="0.673034"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.942088"
                              y3="-1.730685"
                              z3="-0.994729"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.503794"
                              y3="-1.291294"
                              z3="0.418949"/>
                        <atom elementType="H"
                              id="a27"
                              x3="4.05851"
                              y3="-0.61292"
                              z3="-0.233801"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.923751"
                              y3="-2.287012"
                              z3="0.278014"/>
                        <atom elementType="C"
                              id="a29"
                              x3="3.757749"
                              y3="-0.902327"
                              z3="1.881065"/>
                        <atom elementType="H"
                              id="a30"
                              x3="3.117233"
                              y3="-1.485745"
                              z3="2.544696"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.50392"
                              y3="0.554827"
                              z3="2.123702"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.39972"
                              y3="0.984471"
                              z3="2.390019"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.099117"
                              y3="0.977955"
                              z3="1.247375"/>
                        <atom elementType="C"
                              id="a34"
                              x3="5.211488"
                              y3="-1.139496"
                              z3="2.287499"/>
                        <atom elementType="O"
                              id="a35"
                              x3="5.936636"
                              y3="-0.24152"
                              z3="2.628144"/>
                        <atom elementType="O"
                              id="a36"
                              x3="5.544185"
                              y3="-2.419008"
                              z3="2.212614"/>
                        <atom elementType="H"
                              id="a37"
                              x3="6.470069"
                              y3="-2.524266"
                              z3="2.476937"/>
                        <atom elementType="H"
                              id="a38"
                              x3="2.816733"
                              y3="0.719897"
                              z3="2.8580"/>
                     </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 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-1.048795"
                              y3="1.739803"
                              z3="-2.310367"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.687385"
                              y3="1.932185"
                              z3="-3.066996"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.355449"
                              y3="1.881044"
                              z3="-2.588395"/>
                        <atom elementType="H"
                              id="a4"
                              x3="0.505868"
                              y3="2.706921"
                              z3="-3.283539"/>
                        <atom elementType="C"
                              id="a5"
                              x3="1.005222"
                              y3="0.632227"
                              z3="-3.170723"/>
                        <atom elementType="O"
                              id="a6"
                              x3="0.681263"
                              y3="-0.502583"
                              z3="-2.934662"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.699624"
                              y3="1.475206"
                              z3="-1.146807"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.929224"
                              y3="1.104395"
                              z3="0.137998"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-2.909421"
                              y3="1.52854"
                              z3="-1.073751"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.026985"
                              y3="0.013579"
                              z3="-0.022521"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.725012"
                              y3="0.696099"
                              z3="0.761858"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.403648"
                              y3="2.346537"
                              z3="0.857917"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.393823"
                              y3="-0.892368"
                              z3="-0.153464"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.244218"
                              y3="3.026534"
                              z3="0.989117"/>
                        <atom elementType="H"
                              id="a15"
                              x3="0.363514"
                              y3="2.868641"
                              z3="0.294981"/>
                        <atom elementType="O"
                              id="a16"
                              x3="2.03918"
                              y3="0.96021"
                              z3="-3.956773"/>
                        <atom elementType="H"
                              id="a17"
                              x3="2.427311"
                              y3="0.145023"
                              z3="-4.302375"/>
                        <atom elementType="H"
                              id="a18"
                              x3="0.919582"
                              y3="2.126812"
                              z3="-1.688396"/>
                        <atom elementType="S"
                              id="a19"
                              x3="0.328325"
                              y3="2.006552"
                              z3="2.478226"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.804582"
                              y3="1.793718"
                              z3="3.156265"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.355968"
                              y3="0.039085"
                              z3="0.005964"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.024247"
                              y3="1.086574"
                              z3="0.030737"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.032033"
                              y3="-1.322321"
                              z3="0.009457"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.479079"
                              y3="-2.002996"
                              z3="0.661928"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.943622"
                              y3="-1.719523"
                              z3="-1.005439"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.506133"
                              y3="-1.281458"
                              z3="0.408777"/>
                        <atom elementType="H"
                              id="a27"
                              x3="4.059563"
                              y3="-0.599156"
                              z3="-0.241031"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.927923"
                              y3="-2.275833"
                              z3="0.263431"/>
                        <atom elementType="C"
                              id="a29"
                              x3="3.758632"
                              y3="-0.896997"
                              z3="1.872648"/>
                        <atom elementType="H"
                              id="a30"
                              x3="3.103825"
                              y3="-1.469074"
                              z3="2.532021"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.52802"
                              y3="0.564508"
                              z3="2.112148"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.437365"
                              y3="0.986485"
                              z3="2.342262"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.094882"
                              y3="0.984769"
                              z3="1.246941"/>
                        <atom elementType="C"
                              id="a34"
                              x3="5.206144"
                              y3="-1.159112"
                              z3="2.284826"/>
                        <atom elementType="O"
                              id="a35"
                              x3="5.951857"
                              y3="-0.271685"
                              z3="2.608157"/>
                        <atom elementType="O"
                              id="a36"
                              x3="5.509082"
                              y3="-2.447204"
                              z3="2.232896"/>
                        <atom elementType="H"
                              id="a37"
                              x3="6.432812"
                              y3="-2.569792"
                              z3="2.49735"/>
                        <atom elementType="H"
                              id="a38"
                              x3="2.874416"
                              y3="0.740147"
                              z3="2.873702"/>
                     </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 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-1.057963"
                              y3="1.716671"
                              z3="-2.313145"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.695742"
                              y3="1.907325"
                              z3="-3.070874"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.345803"
                              y3="1.875188"
                              z3="-2.584725"/>
                        <atom elementType="H"
                              id="a4"
                              x3="0.488899"
                              y3="2.697778"
                              z3="-3.285537"/>
                        <atom elementType="C"
                              id="a5"
                              x3="1.018938"
                              y3="0.633545"
                              z3="-3.15468"/>
                        <atom elementType="O"
                              id="a6"
                              x3="0.694017"
                              y3="-0.504969"
                              z3="-2.939837"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.709488"
                              y3="1.46995"
                              z3="-1.14543"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.938039"
                              y3="1.09817"
                              z3="0.138291"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-2.918337"
                              y3="1.534166"
                              z3="-1.069834"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.020896"
                              y3="0.010123"
                              z3="-0.028418"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.731341"
                              y3="0.68643"
                              z3="0.763092"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.412949"
                              y3="2.339803"
                              z3="0.859734"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.397563"
                              y3="-0.895371"
                              z3="-0.169907"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.255342"
                              y3="3.015614"
                              z3="0.999869"/>
                        <atom elementType="H"
                              id="a15"
                              x3="0.347679"
                              y3="2.867054"
                              z3="0.292937"/>
                        <atom elementType="O"
                              id="a16"
                              x3="2.07672"
                              y3="0.974602"
                              z3="-3.903179"/>
                        <atom elementType="H"
                              id="a17"
                              x3="2.481782"
                              y3="0.164836"
                              z3="-4.241647"/>
                        <atom elementType="H"
                              id="a18"
                              x3="0.901789"
                              y3="2.13712"
                              z3="-1.684124"/>
                        <atom elementType="S"
                              id="a19"
                              x3="0.331094"
                              y3="1.995018"
                              z3="2.473727"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.79755"
                              y3="1.826532"
                              z3="3.170829"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.349493"
                              y3="0.038975"
                              z3="0.004556"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.013509"
                              y3="1.089196"
                              z3="0.038273"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.031177"
                              y3="-1.319301"
                              z3="0.00045"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.480703"
                              y3="-2.00612"
                              z3="0.648495"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.945117"
                              y3="-1.710844"
                              z3="-1.016881"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.505104"
                              y3="-1.275475"
                              z3="0.400968"/>
                        <atom elementType="H"
                              id="a27"
                              x3="4.058536"
                              y3="-0.594109"
                              z3="-0.249881"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.927539"
                              y3="-2.269887"
                              z3="0.257328"/>
                        <atom elementType="C"
                              id="a29"
                              x3="3.757659"
                              y3="-0.887317"
                              z3="1.864374"/>
                        <atom elementType="H"
                              id="a30"
                              x3="3.090274"
                              y3="-1.444362"
                              z3="2.523845"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.550408"
                              y3="0.579107"
                              z3="2.09354"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.472082"
                              y3="0.99415"
                              z3="2.282157"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.086769"
                              y3="0.991804"
                              z3="1.239135"/>
                        <atom elementType="C"
                              id="a34"
                              x3="5.199731"
                              y3="-1.170538"
                              z3="2.281111"/>
                        <atom elementType="O"
                              id="a35"
                              x3="5.964365"
                              y3="-0.292017"
                              z3="2.583425"/>
                        <atom elementType="O"
                              id="a36"
                              x3="5.475884"
                              y3="-2.465542"
                              z3="2.255517"/>
                        <atom elementType="H"
                              id="a37"
                              x3="6.397715"
                              y3="-2.601696"
                              z3="2.519753"/>
                        <atom elementType="H"
                              id="a38"
                              x3="2.933203"
                              y3="0.769886"
                              z3="2.881054"/>
                     </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 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-1.05746"
                              y3="1.713522"
                              z3="-2.313327"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.692459"
                              y3="1.905227"
                              z3="-3.073102"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.347401"
                              y3="1.874577"
                              z3="-2.578161"/>
                        <atom elementType="H"
                              id="a4"
                              x3="0.492899"
                              y3="2.697918"
                              z3="-3.277691"/>
                        <atom elementType="C"
                              id="a5"
                              x3="1.025704"
                              y3="0.634954"
                              z3="-3.145989"/>
                        <atom elementType="O"
                              id="a6"
                              x3="0.69627"
                              y3="-0.504198"
                              z3="-2.942199"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.712927"
                              y3="1.46938"
                              z3="-1.146853"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.945331"
                              y3="1.091758"
                              z3="0.137538"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-2.921477"
                              y3="1.538759"
                              z3="-1.073788"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.014982"
                              y3="0.004993"
                              z3="-0.032262"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.739704"
                              y3="0.676795"
                              z3="0.758814"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.421398"
                              y3="2.330412"
                              z3="0.865231"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.401994"
                              y3="-0.89964"
                              z3="-0.183283"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.26504"
                              y3="3.002905"
                              z3="1.013074"/>
                        <atom elementType="H"
                              id="a15"
                              x3="0.335316"
                              y3="2.863016"
                              z3="0.298314"/>
                        <atom elementType="O"
                              id="a16"
                              x3="2.093334"
                              y3="0.978621"
                              z3="-3.87941"/>
                        <atom elementType="H"
                              id="a17"
                              x3="2.502575"
                              y3="0.169847"
                              z3="-4.214963"/>
                        <atom elementType="H"
                              id="a18"
                              x3="0.898177"
                              y3="2.136819"
                              z3="-1.674491"/>
                        <atom elementType="S"
                              id="a19"
                              x3="0.329586"
                              y3="1.976597"
                              z3="2.474148"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.795718"
                              y3="1.828028"
                              z3="3.180967"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.343164"
                              y3="0.03648"
                              z3="0.00404"/>
                        <atom elementType="O"
                              id="a22"
                              x3="2.003361"
                              y3="1.089181"
                              z3="0.043096"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.029779"
                              y3="-1.318972"
                              z3="-0.004135"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.48077"
                              y3="-2.010562"
                              z3="0.639954"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.947034"
                              y3="-1.706404"
                              z3="-1.023366"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.503381"
                              y3="-1.272703"
                              z3="0.398323"/>
                        <atom elementType="H"
                              id="a27"
                              x3="4.057971"
                              y3="-0.595535"
                              z3="-0.255976"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.925093"
                              y3="-2.268242"
                              z3="0.260092"/>
                        <atom elementType="C"
                              id="a29"
                              x3="3.756876"
                              y3="-0.87632"
                              z3="1.859858"/>
                        <atom elementType="H"
                              id="a30"
                              x3="3.080158"
                              y3="-1.418446"
                              z3="2.522111"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.568843"
                              y3="0.594433"
                              z3="2.075362"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.499374"
                              y3="1.004158"
                              z3="2.22645"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.079767"
                              y3="0.997951"
                              z3="1.229692"/>
                        <atom elementType="C"
                              id="a34"
                              x3="5.194993"
                              y3="-1.174546"
                              z3="2.279594"/>
                        <atom elementType="O"
                              id="a35"
                              x3="5.975013"
                              y3="-0.3024"
                              z3="2.559797"/>
                        <atom elementType="O"
                              id="a36"
                              x3="5.450038"
                              y3="-2.474263"
                              z3="2.280533"/>
                        <atom elementType="H"
                              id="a37"
                              x3="6.370779"
                              y3="-2.619383"
                              z3="2.543593"/>
                        <atom elementType="H"
                              id="a38"
                              x3="2.98344"
                              y3="0.800776"
                              z3="2.882779"/>
                     </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 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-1.052023"
                              y3="1.721944"
                              z3="-2.31249"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.682077"
                              y3="1.918931"
                              z3="-3.074967"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.355053"
                              y3="1.877679"
                              z3="-2.568341"/>
                        <atom elementType="H"
                              id="a4"
                              x3="0.509273"
                              y3="2.704931"
                              z3="-3.261352"/>
                        <atom elementType="C"
                              id="a5"
                              x3="1.029897"
                              y3="0.638017"
                              z3="-3.140181"/>
                        <atom elementType="O"
                              id="a6"
                              x3="0.692289"
                              y3="-0.500372"
                              z3="-2.946034"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.714519"
                              y3="1.471002"
                              z3="-1.151331"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.954809"
                              y3="1.081532"
                              z3="0.134202"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-2.923115"
                              y3="1.543997"
                              z3="-1.084185"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.008051"
                              y3="-0.002762"
                              z3="-0.038887"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.752265"
                              y3="0.660383"
                              z3="0.747234"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.434971"
                              y3="2.314178"
                              z3="0.875372"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.406165"
                              y3="-0.906924"
                              z3="-0.199838"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.281118"
                              y3="2.981145"
                              z3="1.033074"/>
                        <atom elementType="H"
                              id="a15"
                              x3="0.317489"
                              y3="2.856401"
                              z3="0.311974"/>
                        <atom elementType="O"
                              id="a16"
                              x3="2.104159"
                              y3="0.979683"
                              z3="-3.864978"/>
                        <atom elementType="H"
                              id="a17"
                              x3="2.510731"
                              y3="0.170089"
                              z3="-4.201657"/>
                        <atom elementType="H"
                              id="a18"
                              x3="0.901321"
                              y3="2.130537"
                              z3="-1.659306"/>
                        <atom elementType="S"
                              id="a19"
                              x3="0.321485"
                              y3="1.943576"
                              z3="2.477988"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.800834"
                              y3="1.809172"
                              z3="3.192212"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.335447"
                              y3="0.032563"
                              z3="0.004493"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.990544"
                              y3="1.088665"
                              z3="0.04972"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.028136"
                              y3="-1.319344"
                              z3="-0.005339"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.481171"
                              y3="-2.014463"
                              z3="0.636544"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.948483"
                              y3="-1.705115"
                              z3="-1.025517"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.50158"
                              y3="-1.269638"
                              z3="0.398206"/>
                        <atom elementType="H"
                              id="a27"
                              x3="4.057888"
                              y3="-0.600235"
                              z3="-0.262674"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.921366"
                              y3="-2.267306"
                              z3="0.269247"/>
                        <atom elementType="C"
                              id="a29"
                              x3="3.757458"
                              y3="-0.858949"
                              z3="1.855972"/>
                        <atom elementType="H"
                              id="a30"
                              x3="3.068191"
                              y3="-1.378048"
                              z3="2.523495"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.596915"
                              y3="0.61772"
                              z3="2.04863"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.537789"
                              y3="1.019031"
                              z3="2.145004"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.072371"
                              y3="1.007751"
                              z3="1.216127"/>
                        <atom elementType="C"
                              id="a34"
                              x3="5.189863"
                              y3="-1.177932"
                              z3="2.279451"/>
                        <atom elementType="O"
                              id="a35"
                              x3="5.993096"
                              y3="-0.316029"
                              z3="2.522774"/>
                        <atom elementType="O"
                              id="a36"
                              x3="5.41327"
                              y3="-2.482926"
                              z3="2.323997"/>
                        <atom elementType="H"
                              id="a37"
                              x3="6.332711"
                              y3="-2.640875"
                              z3="2.584038"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.058437"
                              y3="0.847486"
                              z3="2.881688"/>
                     </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 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-1.046784"
                              y3="1.735617"
                              z3="-2.311743"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.672837"
                              y3="1.939938"
                              z3="-3.075547"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.362066"
                              y3="1.883584"
                              z3="-2.561612"/>
                        <atom elementType="H"
                              id="a4"
                              x3="0.524626"
                              y3="2.715355"
                              z3="-3.247197"/>
                        <atom elementType="C"
                              id="a5"
                              x3="1.029505"
                              y3="0.643151"
                              z3="-3.140757"/>
                        <atom elementType="O"
                              id="a6"
                              x3="0.685561"
                              y3="-0.494168"
                              z3="-2.951606"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.714954"
                              y3="1.472288"
                              z3="-1.156768"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.96202"
                              y3="1.071688"
                              z3="0.129252"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-2.923877"
                              y3="1.545247"
                              z3="-1.095009"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.004326"
                              y3="-0.009165"
                              z3="-0.046261"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.762172"
                              y3="0.643657"
                              z3="0.733892"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.448138"
                              y3="2.298685"
                              z3="0.88419"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.406547"
                              y3="-0.91399"
                              z3="-0.211893"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.297382"
                              y3="2.959988"
                              z3="1.048708"/>
                        <atom elementType="H"
                              id="a15"
                              x3="0.30153"
                              y3="2.850437"
                              z3="0.326302"/>
                        <atom elementType="O"
                              id="a16"
                              x3="2.105111"
                              y3="0.981779"
                              z3="-3.865151"/>
                        <atom elementType="H"
                              id="a17"
                              x3="2.505129"
                              y3="0.171188"
                              z3="-4.207282"/>
                        <atom elementType="H"
                              id="a18"
                              x3="0.906668"
                              y3="2.124792"
                              z3="-1.648419"/>
                        <atom elementType="S"
                              id="a19"
                              x3="0.309385"
                              y3="1.912431"
                              z3="2.482728"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.812404"
                              y3="1.782077"
                              z3="3.198497"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.33096"
                              y3="0.029682"
                              z3="0.006295"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.98206"
                              y3="1.088369"
                              z3="0.056663"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.027589"
                              y3="-1.31995"
                              z3="-0.001189"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.482643"
                              y3="-2.014254"
                              z3="0.643241"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.947869"
                              y3="-1.709085"
                              z3="-1.020145"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.501434"
                              y3="-1.267527"
                              z3="0.400881"/>
                        <atom elementType="H"
                              id="a27"
                              x3="4.058683"
                              y3="-0.605538"
                              z3="-0.266712"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.919087"
                              y3="-2.267181"
                              z3="0.280107"/>
                        <atom elementType="C"
                              id="a29"
                              x3="3.760489"
                              y3="-0.843383"
                              z3="1.85471"/>
                        <atom elementType="H"
                              id="a30"
                              x3="3.060143"
                              y3="-1.34055"
                              z3="2.527195"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.625022"
                              y3="0.638049"
                              z3="2.025481"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.572943"
                              y3="1.030249"
                              z3="2.074186"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.071354"
                              y3="1.017137"
                              z3="1.205401"/>
                        <atom elementType="C"
                              id="a34"
                              x3="5.187101"
                              y3="-1.181794"
                              z3="2.281827"/>
                        <atom elementType="O"
                              id="a35"
                              x3="6.01252"
                              y3="-0.331738"
                              z3="2.489461"/>
                        <atom elementType="O"
                              id="a36"
                              x3="5.379748"
                              y3="-2.489772"
                              z3="2.368934"/>
                        <atom elementType="H"
                              id="a37"
                              x3="6.297791"
                              y3="-2.660768"
                              z3="2.625645"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.12834"
                              y3="0.888971"
                              z3="2.878059"/>
                     </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 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-1.044633"
                              y3="1.746492"
                              z3="-2.311296"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.670245"
                              y3="1.95472"
                              z3="-3.074421"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.364496"
                              y3="1.889091"
                              z3="-2.56216"/>
                        <atom elementType="H"
                              id="a4"
                              x3="0.529731"
                              y3="2.723168"
                              z3="-3.244206"/>
                        <atom elementType="C"
                              id="a5"
                              x3="1.024733"
                              y3="0.64754"
                              z3="-3.147593"/>
                        <atom elementType="O"
                              id="a6"
                              x3="0.680503"
                              y3="-0.489121"
                              z3="-2.954753"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.713627"
                              y3="1.472161"
                              z3="-1.159605"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.962223"
                              y3="1.068584"
                              z3="0.126369"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-2.923032"
                              y3="1.540374"
                              z3="-1.099838"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.005978"
                              y3="-0.010499"
                              z3="-0.048892"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.763186"
                              y3="0.637752"
                              z3="0.72794"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.451876"
                              y3="2.294067"
                              z3="0.886169"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.40342"
                              y3="-0.916406"
                              z3="-0.212245"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.302502"
                              y3="2.953833"
                              z3="1.049845"/>
                        <atom elementType="H"
                              id="a15"
                              x3="0.2987"
                              y3="2.848458"
                              z3="0.332036"/>
                        <atom elementType="O"
                              id="a16"
                              x3="2.094225"
                              y3="0.983848"
                              z3="-3.882027"/>
                        <atom elementType="H"
                              id="a17"
                              x3="2.487907"
                              y3="0.172513"
                              z3="-4.229869"/>
                        <atom elementType="H"
                              id="a18"
                              x3="0.91134"
                              y3="2.12361"
                              z3="-1.648593"/>
                        <atom elementType="S"
                              id="a19"
                              x3="0.301272"
                              y3="1.903731"
                              z3="2.485872"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.823223"
                              y3="1.762728"
                              z3="3.195432"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.332406"
                              y3="0.029178"
                              z3="0.008285"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.983175"
                              y3="1.088083"
                              z3="0.059396"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.028379"
                              y3="-1.320881"
                              z3="0.00532"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.48375"
                              y3="-2.011032"
                              z3="0.654518"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.946265"
                              y3="-1.715434"
                              z3="-1.011373"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.502741"
                              y3="-1.268593"
                              z3="0.405248"/>
                        <atom elementType="H"
                              id="a27"
                              x3="4.060124"
                              y3="-0.609602"
                              z3="-0.265203"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.919034"
                              y3="-2.269155"
                              z3="0.287151"/>
                        <atom elementType="C"
                              id="a29"
                              x3="3.763554"
                              y3="-0.839679"
                              z3="1.857487"/>
                        <atom elementType="H"
                              id="a30"
                              x3="3.060535"
                              y3="-1.330103"
                              z3="2.532101"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.634694"
                              y3="0.642959"
                              z3="2.021041"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.583993"
                              y3="1.032726"
                              z3="2.059858"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.076534"
                              y3="1.018722"
                              z3="1.202248"/>
                        <atom elementType="C"
                              id="a34"
                              x3="5.188525"
                              y3="-1.183236"
                              z3="2.285292"/>
                        <atom elementType="O"
                              id="a35"
                              x3="6.020531"
                              y3="-0.33691"
                              z3="2.481475"/>
                        <atom elementType="O"
                              id="a36"
                              x3="5.371956"
                              y3="-2.491614"
                              z3="2.385979"/>
                        <atom elementType="H"
                              id="a37"
                              x3="6.289706"
                              y3="-2.666768"
                              z3="2.641058"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.145752"
                              y3="0.900191"
                              z3="2.876321"/>
                     </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 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-1.046103"
                              y3="1.748656"
                              z3="-2.31144"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.672527"
                              y3="1.957702"
                              z3="-3.073694"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.362653"
                              y3="1.891867"
                              z3="-2.56391"/>
                        <atom elementType="H"
                              id="a4"
                              x3="0.526316"
                              y3="2.726396"
                              z3="-3.245746"/>
                        <atom elementType="C"
                              id="a5"
                              x3="1.022531"
                              y3="0.650904"
                              z3="-3.151231"/>
                        <atom elementType="O"
                              id="a6"
                              x3="0.681076"
                              y3="-0.486226"
                              z3="-2.956046"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.714044"
                              y3="1.469687"
                              z3="-1.160398"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.961252"
                              y3="1.067747"
                              z3="0.125115"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-2.923743"
                              y3="1.533625"
                              z3="-1.100498"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.008147"
                              y3="-0.010152"
                              z3="-0.050182"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.761335"
                              y3="0.635965"
                              z3="0.727185"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.452508"
                              y3="2.293955"
                              z3="0.884707"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.400496"
                              y3="-0.916857"
                              z3="-0.211062"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.303652"
                              y3="2.953689"
                              z3="1.045947"/>
                        <atom elementType="H"
                              id="a15"
                              x3="0.299129"
                              y3="2.848205"
                              z3="0.331839"/>
                        <atom elementType="O"
                              id="a16"
                              x3="2.088314"
                              y3="0.988535"
                              z3="-3.890401"/>
                        <atom elementType="H"
                              id="a17"
                              x3="2.481044"
                              y3="0.177852"
                              z3="-4.240946"/>
                        <atom elementType="H"
                              id="a18"
                              x3="0.91081"
                              y3="2.126356"
                              z3="-1.651095"/>
                        <atom elementType="S"
                              id="a19"
                              x3="0.297436"
                              y3="1.904805"
                              z3="2.486141"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.828919"
                              y3="1.758373"
                              z3="3.191675"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.334418"
                              y3="0.029624"
                              z3="0.009417"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.985591"
                              y3="1.08835"
                              z3="0.06108"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.029382"
                              y3="-1.321016"
                              z3="0.00907"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.484911"
                              y3="-2.008143"
                              z3="0.661653"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.945191"
                              y3="-1.719175"
                              z3="-1.006035"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.504098"
                              y3="-1.2691"
                              z3="0.407363"/>
                        <atom elementType="H"
                              id="a27"
                              x3="4.061298"
                              y3="-0.610529"
                              z3="-0.263644"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.919876"
                              y3="-2.269884"
                              z3="0.289247"/>
                        <atom elementType="C"
                              id="a29"
                              x3="3.76529"
                              y3="-0.839773"
                              z3="1.8594"/>
                        <atom elementType="H"
                              id="a30"
                              x3="3.061267"
                              y3="-1.328551"
                              z3="2.534111"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.638853"
                              y3="0.64321"
                              z3="2.02153"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.588821"
                              y3="1.031764"
                              z3="2.058653"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.079368"
                              y3="1.018862"
                              z3="1.203046"/>
                        <atom elementType="C"
                              id="a34"
                              x3="5.189572"
                              y3="-1.18574"
                              z3="2.287245"/>
                        <atom elementType="O"
                              id="a35"
                              x3="6.024328"
                              y3="-0.341131"
                              z3="2.47932"/>
                        <atom elementType="O"
                              id="a36"
                              x3="5.369061"
                              y3="-2.49428"
                              z3="2.39261"/>
                        <atom elementType="H"
                              id="a37"
                              x3="6.286613"
                              y3="-2.671717"
                              z3="2.646929"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.151755"
                              y3="0.901639"
                              z3="2.877409"/>
                     </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 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-1.047206"
                              y3="1.747298"
                              z3="-2.31159"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.674091"
                              y3="1.95511"
                              z3="-3.073815"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.361297"
                              y3="1.892612"
                              z3="-2.564379"/>
                        <atom elementType="H"
                              id="a4"
                              x3="0.523425"
                              y3="2.727099"
                              z3="-3.246642"/>
                        <atom elementType="C"
                              id="a5"
                              x3="1.023076"
                              y3="0.652512"
                              z3="-3.151389"/>
                        <atom elementType="O"
                              id="a6"
                              x3="0.68384"
                              y3="-0.485144"
                              z3="-2.955351"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.714604"
                              y3="1.467726"
                              z3="-1.160347"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.960976"
                              y3="1.068002"
                              z3="0.125374"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-2.924431"
                              y3="1.529326"
                              z3="-1.100498"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.008458"
                              y3="-0.009954"
                              z3="-0.049352"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.760608"
                              y3="0.636788"
                              z3="0.728467"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.452128"
                              y3="2.29518"
                              z3="0.883255"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.400252"
                              y3="-0.916748"
                              z3="-0.209607"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.303123"
                              y3="2.955456"
                              z3="1.043139"/>
                        <atom elementType="H"
                              id="a15"
                              x3="0.300016"
                              y3="2.848378"
                              z3="0.330029"/>
                        <atom elementType="O"
                              id="a16"
                              x3="2.0877"
                              y3="0.991746"
                              z3="-3.891475"/>
                        <atom elementType="H"
                              id="a17"
                              x3="2.481815"
                              y3="0.181663"
                              z3="-4.241866"/>
                        <atom elementType="H"
                              id="a18"
                              x3="0.909336"
                              y3="2.128353"
                              z3="-1.651821"/>
                        <atom elementType="S"
                              id="a19"
                              x3="0.297045"
                              y3="1.908169"
                              z3="2.4856"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.829788"
                              y3="1.759957"
                              z3="3.190029"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.334809"
                              y3="0.029685"
                              z3="0.009875"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.986256"
                              y3="1.088201"
                              z3="0.061189"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.02931"
                              y3="-1.321229"
                              z3="0.009859"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.484829"
                              y3="-2.007799"
                              z3="0.66304"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.944577"
                              y3="-1.719857"
                              z3="-1.00501"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.504144"
                              y3="-1.269666"
                              z3="0.407683"/>
                        <atom elementType="H"
                              id="a27"
                              x3="4.061247"
                              y3="-0.610989"
                              z3="-0.263301"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.919771"
                              y3="-2.270481"
                              z3="0.289252"/>
                        <atom elementType="C"
                              id="a29"
                              x3="3.765641"
                              y3="-0.84065"
                              z3="1.859759"/>
                        <atom elementType="H"
                              id="a30"
                              x3="3.061701"
                              y3="-1.329555"
                              z3="2.534465"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.639286"
                              y3="0.642316"
                              z3="2.022216"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.589328"
                              y3="1.030665"
                              z3="2.059966"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.080419"
                              y3="1.018331"
                              z3="1.203694"/>
                        <atom elementType="C"
                              id="a34"
                              x3="5.189959"
                              y3="-1.186805"
                              z3="2.287283"/>
                        <atom elementType="O"
                              id="a35"
                              x3="6.024935"
                              y3="-0.342327"
                              z3="2.47901"/>
                        <atom elementType="O"
                              id="a36"
                              x3="5.369157"
                              y3="-2.495371"
                              z3="2.392786"/>
                        <atom elementType="H"
                              id="a37"
                              x3="6.286712"
                              y3="-2.673085"
                              z3="2.646924"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.151687"
                              y3="0.900581"
                              z3="2.877915"/>
                     </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 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-1.04859"
                              y3="1.744367"
                              z3="-2.311627"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.67582"
                              y3="1.949376"
                              z3="-3.074335"/>
                        <atom elementType="C"
                              id="a3"
                              x3="0.359566"
                              y3="1.893865"
                              z3="-2.5640"/>
                        <atom elementType="H"
                              id="a4"
                              x3="0.519368"
                              y3="2.728572"
                              z3="-3.24655"/>
                        <atom elementType="C"
                              id="a5"
                              x3="1.025433"
                              y3="0.655622"
                              z3="-3.150275"/>
                        <atom elementType="O"
                              id="a6"
                              x3="0.690124"
                              y3="-0.483057"
                              z3="-2.953353"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-1.715661"
                              y3="1.463982"
                              z3="-1.160348"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.961197"
                              y3="1.068081"
                              z3="0.126081"/>
                        <atom elementType="O"
                              id="a9"
                              x3="-2.925729"
                              y3="1.521433"
                              z3="-1.101286"/>
                        <atom elementType="N"
                              id="a10"
                              x3="0.008153"
                              y3="-0.010172"
                              z3="-0.047366"/>
                        <atom elementType="H"
                              id="a11"
                              x3="-1.76033"
                              y3="0.638014"
                              z3="0.730658"/>
                        <atom elementType="C"
                              id="a12"
                              x3="-0.4521"
                              y3="2.296839"
                              z3="0.881141"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-0.400767"
                              y3="-0.917019"
                              z3="-0.20681"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-1.302866"
                              y3="2.957865"
                              z3="1.039229"/>
                        <atom elementType="H"
                              id="a15"
                              x3="0.3005"
                              y3="2.848512"
                              z3="0.327036"/>
                        <atom elementType="O"
                              id="a16"
                              x3="2.088655"
                              y3="0.99802"
                              z3="-3.890862"/>
                        <atom elementType="H"
                              id="a17"
                              x3="2.485884"
                              y3="0.189088"
                              z3="-4.24039"/>
                        <atom elementType="H"
                              id="a18"
                              x3="0.906631"
                              y3="2.131499"
                              z3="-1.651361"/>
                        <atom elementType="S"
                              id="a19"
                              x3="0.296617"
                              y3="1.913288"
                              z3="2.4845"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.830566"
                              y3="1.763382"
                              z3="3.188037"/>
                        <atom elementType="C"
                              id="a21"
                              x3="1.334564"
                              y3="0.029278"
                              z3="0.010754"/>
                        <atom elementType="O"
                              id="a22"
                              x3="1.986342"
                              y3="1.087624"
                              z3="0.061265"/>
                        <atom elementType="C"
                              id="a23"
                              x3="2.028623"
                              y3="-1.321869"
                              z3="0.010727"/>
                        <atom elementType="H"
                              id="a24"
                              x3="1.484261"
                              y3="-2.008119"
                              z3="0.664346"/>
                        <atom elementType="H"
                              id="a25"
                              x3="1.943256"
                              y3="-1.720576"
                              z3="-1.004048"/>
                        <atom elementType="C"
                              id="a26"
                              x3="3.503654"
                              y3="-1.270766"
                              z3="0.407806"/>
                        <atom elementType="H"
                              id="a27"
                              x3="4.060692"
                              y3="-0.612455"
                              z3="-0.263592"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.918856"
                              y3="-2.271768"
                              z3="0.289427"/>
                        <atom elementType="C"
                              id="a29"
                              x3="3.765912"
                              y3="-0.841365"
                              z3="1.859635"/>
                        <atom elementType="H"
                              id="a30"
                              x3="3.061691"
                              y3="-1.329317"
                              z3="2.53473"/>
                        <atom elementType="N"
                              id="a31"
                              x3="3.640917"
                              y3="0.641794"
                              z3="2.021305"/>
                        <atom elementType="H"
                              id="a32"
                              x3="4.591337"
                              y3="1.029375"
                              z3="2.057139"/>
                        <atom elementType="H"
                              id="a33"
                              x3="3.080889"
                              y3="1.017767"
                              z3="1.203516"/>
                        <atom elementType="C"
                              id="a34"
                              x3="5.190059"
                              y3="-1.18862"
                              z3="2.286765"/>
                        <atom elementType="O"
                              id="a35"
                              x3="6.026277"
                              y3="-0.344904"
                              z3="2.476418"/>
                        <atom elementType="O"
                              id="a36"
                              x3="5.367608"
                              y3="-2.497254"
                              z3="2.394273"/>
                        <atom elementType="H"
                              id="a37"
                              x3="6.285121"
                              y3="-2.675819"
                              z3="2.647963"/>
                        <atom elementType="H"
                              id="a38"
                              x3="3.155205"
                              y3="0.900929"
                              z3="2.877817"/>
                     </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 a32" order="S"/>
                        <bond atomRefs2="a31 a38" order="S"/>
                        <bond atomRefs2="a34 a36" order="S"/>
                        <bond atomRefs2="a34 a35" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                     </bondArray>
                     <formula concise="C10H18N3O6S">
                        <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">290.1885</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.315457751915</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.320627213279</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.320847685463</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.321025248284</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.321114526402</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.321170452479</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.321209529284</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.321248862624</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.321268813753</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.321279468806</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.321282668563</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.321283053024</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.321282783826</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">0.315299 0.006120 -0.056886 0.041581 -0.418191 0.087371 -0.368844 -0.125966 0.096259 0.353373 0.049886 -0.219425 0.016772 0.027954 0.007164 0.355114 -0.063375 0.027441 0.461548 -0.131777 -0.349046 0.097743 -0.010937 0.038701 0.052664 -0.005692 0.040697 0.046721 -0.048346 0.048243 0.573647 0.025790 -0.048557 -0.411146 0.129873 0.383904 -0.042657 0.016979</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">7.1850 0.8058 6.0907 0.8359 5.7014 8.3519 5.8239 6.0294 8.3084 7.1106 0.8534 6.1177 0.7973 0.8327 0.8659 8.2536 0.7548 0.8859 16.1982 0.8804 5.7474 8.4780 6.1889 0.8794 0.8409 6.2178 0.8679 0.8592 5.9933 0.8573 7.0863 0.7705 0.7661 5.6947 8.3045 8.2493 0.7328 0.7826</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">-0.1850 0.1942 -0.0907 0.1641 0.2986 -0.3519 0.1761 -0.0294 -0.3084 -0.1106 0.1466 -0.1177 0.2027 0.1673 0.1341 -0.2536 0.2452 0.1141 -0.1982 0.1196 0.2526 -0.4780 -0.1889 0.1206 0.1591 -0.2178 0.1321 0.1408 0.0067 0.1427 -0.0863 0.2295 0.2339 0.3053 -0.3045 -0.2493 0.2672 0.2174</array>
                     <array dataType="xsd:double" dictRef="o:va" size="38">3.1020 1.0103 3.7869 1.0026 4.2813 2.1334 4.3867 3.7850 2.2177 3.2332 1.0186 3.8197 0.9980 1.0009 1.0131 2.2405 1.0127 1.0281 2.1504 1.0195 4.1257 1.9608 3.7996 1.0116 1.0075 3.8687 1.0091 1.0186 3.8661 1.0069 3.5511 1.0158 1.0719 4.3165 2.1876 2.2668 0.9937 1.0204</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="38">3.1020 1.0103 3.7869 1.0026 4.2813 2.1334 4.3867 3.7850 2.2177 3.2332 1.0186 3.8197 0.9980 1.0009 1.0131 2.2405 1.0127 1.0281 2.1504 1.0195 4.1257 1.9608 3.7996 1.0116 1.0075 3.8687 1.0091 1.0186 3.8661 1.0069 3.5511 1.0158 1.0719 4.3165 2.1876 2.2668 0.9937 1.0204</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">0.9447 0.9423 1.2245 0.9751 0.9130 0.9589 2.0250 1.2738 0.9164 2.1445 0.8691 0.9732 0.9434 0.9559 1.3762 0.9738 0.9659 0.9207 0.9449 1.0049 1.6074 0.9479 0.2025 1.0114 0.9578 0.9042 0.9779 0.9908 0.9328 0.9857 0.9297 0.9614 0.8897 0.8265 0.9215 2.0003 1.2942 0.9328</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="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">-0.185016 0.194216 -0.090724 0.164094 0.298571 -0.351902 0.176055 -0.029432 -0.308448 -0.110609 0.146613 -0.117663 0.202701 0.167270 0.134123 -0.253614 0.245194 0.114117 -0.198244 0.119644 0.252554 -0.478023 -0.188859 0.120555 0.159102 -0.217779 0.132065 0.140813 0.006656 0.142711 -0.086308 0.229534 0.233928 0.305301 -0.304453 -0.249301 0.267193 0.217367</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">52.02 67.32 78.31 88.43 99.64 103.99 117.92 133.10 147.11 151.65 167.99 193.85 226.45 240.26 255.94 276.19 294.52 303.53 330.12 346.98 371.03 386.79 400.22 420.65 447.48 482.89 512.47 532.62 580.64 594.03 624.75 628.14 652.20 674.65 712.42 715.90 722.90 735.93 744.20 784.93 793.11 806.12 828.33 845.77 867.54 882.08 890.82 920.33 958.26 965.96 1033.20 1037.74 1058.85 1087.90 1098.83 1142.31 1166.38 1172.84 1210.19 1215.49 1231.41 1263.88 1267.67 1295.97 1302.01 1322.72 1329.46 1330.99 1360.53 1368.86 1379.17 1401.22 1423.63 1429.47 1441.87 1451.26 1454.71 1485.81 1489.98 1502.87 1507.43 1534.93 1538.42 1609.13 1628.57 1668.33 1686.69 1738.85 1772.37 1776.72 2620.48 2634.61 2980.15 2994.05 3001.49 3017.78 3020.90 3023.20 3027.09 3053.94 3054.68 3093.91 3187.46 3343.17 3486.82 3510.30 3598.07 3606.73</array>
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               </module>
               <module cmlx:templateRef="orbitalenergies">
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         <module dictRef="cc:finalization" id="finalization">
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                        y3="1.513634"
                        z3="-1.102787"/>
                  <atom elementType="N"
                        id="a10"
                        x3="0.007291"
                        y3="-0.010729"
                        z3="-0.044483"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.760647"
                        y3="0.639807"
                        z3="0.732814"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.451918"
                        y3="2.298499"
                        z3="0.879377"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.402155"
                        y3="-0.917584"
                        z3="-0.202515"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.302356"
                        y3="2.960317"
                        z3="1.0360"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.301003"
                        y3="2.84868"
                        z3="0.32425"/>
                  <atom elementType="O"
                        id="a16"
                        x3="2.089829"
                        y3="1.003869"
                        z3="-3.890553"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.48992"
                        y3="0.195889"
                        z3="-4.239013"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.90483"
                        y3="2.13377"
                        z3="-1.649957"/>
                  <atom elementType="S"
                        id="a19"
                        x3="0.296823"
                        y3="1.918338"
                        z3="2.483506"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.830447"
                        y3="1.766162"
                        z3="3.186441"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.333801"
                        y3="0.028367"
                        z3="0.011582"/>
                  <atom elementType="O"
                        id="a22"
                        x3="1.986013"
                        y3="1.086513"
                        z3="0.060401"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.027389"
                        y3="-1.323012"
                        z3="0.011481"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.483087"
                        y3="-2.009195"
                        z3="0.665217"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.941579"
                        y3="-1.721432"
                        z3="-1.003363"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.502609"
                        y3="-1.272401"
                        z3="0.407904"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.059663"
                        y3="-0.614849"
                        z3="-0.264223"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.917258"
                        y3="-2.273692"
                        z3="0.290024"/>
                  <atom elementType="C"
                        id="a29"
                        x3="3.765808"
                        y3="-0.842046"
                        z3="1.859269"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.061748"
                        y3="-1.329175"
                        z3="2.535128"/>
                  <atom elementType="N"
                        id="a31"
                        x3="3.641485"
                        y3="0.641286"
                        z3="2.019845"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.59208"
                        y3="1.028519"
                        z3="2.054541"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.081045"
                        y3="1.016844"
                        z3="1.202186"/>
                  <atom elementType="C"
                        id="a34"
                        x3="5.190051"
                        y3="-1.189504"
                        z3="2.285877"/>
                  <atom elementType="O"
                        id="a35"
                        x3="6.026701"
                        y3="-0.345945"
                        z3="2.474298"/>
                  <atom elementType="O"
                        id="a36"
                        x3="5.367166"
                        y3="-2.498114"
                        z3="2.394401"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.28477"
                        y3="-2.676797"
                        z3="2.647671"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.156603"
                        y3="0.90132"
                        z3="2.876569"/>
               </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 a32" order="S"/>
                  <bond atomRefs2="a31 a38" order="S"/>
                  <bond atomRefs2="a34 a36" order="S"/>
                  <bond atomRefs2="a34 a35" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
               </bondArray>
               <formula concise="C10H18N3O6S">
                  <atomArray count="10 18 3 6 1" elementType="C H N O S"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">290.1885</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H18N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,12-13,15,18,20H,1-4H2,11H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,23,3,12,29,8,21,5,7,34,31,1,10,22,16,6,9,36,35,19/CRV:7.3,8.3,9.3,10.3,11.4,14.1,16.1,17.1,19.1/rA:38NHCHC3O1C3CO1NHCHHHOHHSHC3O1CHHCHHCHN4HHC3O1OHH/rB:s1;s1;s3;s3;s5;s1;s7;s7;s8;s8;s8;s10;s12;s12;s5;s16;s3;s12;s19;s10;s21;s21;s23;s23;s23;s26;s26;s26;s29;s29;s31;s31;s29;s34;s34;s36;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1406.23430984</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">1866.05077592</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-3272.28508576</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5615.69334769</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2343.40826193</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2806.89719621</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1400.66288637</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00397770</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">80.999973633634</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">80.999973633634</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">161.999947267269</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-105.325485598933</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-7.054415359694</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-112.379900958626</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">-1405.98692048</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1405.98597627</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1405.98597627</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.06598156</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-1406.05195784</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.26349992</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="883">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882</array>
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                     <array dataType="xsd:double"
                            dictRef="cc:energy"
                            size="883"
                            units="nonsi:electronvolt">-2421.3349 -528.4868 -527.3287 -527.0488 -526.3488 -525.7975 -524.8287 -399.0210 -396.9933 -395.9672 -287.6812 -286.6815 -286.4048 -285.9812 -285.4464 -284.5646 -284.2379 -284.1099 -283.9278 -283.9261 -222.0977 -166.4787 -166.3734 -166.2368 -38.3787 -37.1236 -36.3926 -35.9874 -35.0632 -34.7505 -34.5816 -33.1052 -31.9934 -30.1147 -29.2108 -28.0661 -27.2375 -26.8710 -25.4164 -24.5116 -24.1392 -23.6162 -23.5018 -23.1856 -22.9218 -22.3905 -21.5668 -21.2840 -20.8513 -20.4385 -20.3233 -20.1707 -20.0784 -20.0500 -19.6497 -19.5545 -19.1456 -19.0177 -18.7270 -18.4208 -18.1821 -17.9754 -17.9169 -17.4797 -17.2510 -17.1794 -17.1324 -17.0088 -16.6268 -16.4960 -16.1331 -16.0656 -15.2564 -15.1561 -15.0273 -14.5178 -14.3329 -13.9343 -13.0156 -12.8192 -12.5946 -1.8790 -1.5131 -1.2968 -0.9715 -0.5280 -0.4632 -0.3915 -0.1658 0.0019 0.2897 0.5485 0.7508 0.8711 0.9690 1.2255 1.3196 1.7062 1.8088 1.8465 2.0143 2.3344 2.5121 2.5586 2.6796 2.8077 3.0249 3.2365 3.3838 3.5837 3.7810 3.9001 4.0005 4.2572 4.4007 4.5671 4.6429 5.0282 5.1874 5.2153 5.3337 5.4563 5.5583 5.7367 5.9953 6.1338 6.2295 6.3587 6.4578 6.7287 6.8233 6.9256 7.2852 7.3299 7.3770 7.6339 8.0054 8.0460 8.3751 8.4137 8.4904 8.6257 8.7890 8.8634 8.9523 9.2180 9.2515 9.2825 9.5372 9.6124 9.7053 9.7925 9.8200 9.9719 10.1657 10.3635 10.4134 10.5980 10.6514 10.7078 10.9317 10.9758 11.0567 11.2093 11.3686 11.4893 11.5820 11.7403 11.7761 11.9335 12.1273 12.2688 12.3112 12.4932 12.5539 12.7134 12.9235 13.0610 13.2453 13.3184 13.3909 13.4909 13.6697 13.7619 13.9766 14.1667 14.3649 14.5261 14.6056 14.7723 15.0515 15.2213 15.3518 15.3966 15.6492 16.0285 16.3252 16.4854 16.8141 16.8592 17.0898 17.1888 17.2372 17.5708 17.6975 17.8364 18.1973 18.2749 18.3696 18.7263 18.8140 18.9099 19.1444 19.2953 19.5508 19.6200 19.8006 19.9891 20.2041 20.4846 20.7291 20.8642 20.9781 21.0850 21.4476 21.4880 21.9565 22.2515 22.3366 22.4599 22.6719 22.7632 23.0401 23.2174 23.4248 23.8422 24.0900 24.2220 24.2772 24.5991 24.7493 24.8304 25.0710 25.3827 25.5913 25.7360 25.7867 26.0192 26.1946 26.3197 26.5165 26.8611 27.0785 27.3702 27.4895 27.5945 27.8813 27.9950 28.3229 28.4291 28.4828 28.6830 28.7983 29.0383 29.1780 29.3970 29.4695 29.9183 30.1399 30.2753 30.5007 30.5911 30.8277 31.1096 31.1648 31.2573 31.5835 31.7175 31.9532 32.0263 32.1629 32.4796 32.6234 32.6422 32.7088 33.0438 33.1636 33.3741 33.5260 33.7236 33.8733 34.0353 34.1361 34.5686 34.7355 35.0688 35.0939 35.2286 35.8790 35.9684 36.3032 36.4023 36.5543 36.6717 36.8026 37.0678 37.2208 37.4410 37.5645 37.7162 37.9528 38.0443 38.2854 38.3389 38.4475 38.6532 38.8825 39.0280 39.3247 39.4784 39.7056 39.7974 39.9783 40.2165 40.3803 40.6596 40.9947 41.0387 41.1392 41.3931 41.5860 41.7711 42.0112 42.2125 42.3144 42.6830 42.8583 43.5076 43.7241 43.9396 44.1734 44.2661 44.5167 44.5759 44.7735 44.8953 45.2805 45.5204 45.5978 45.9615 46.2404 46.4294 46.6731 46.8883 47.1754 47.4138 47.6027 47.8205 47.9583 48.3016 48.3454 48.8103 49.0482 49.2117 49.4848 49.7083 50.0499 50.2142 50.8076 51.0825 51.2975 51.7146 51.7672 52.1252 52.2850 52.5050 52.7719 52.9478 53.1839 53.3880 53.7761 53.8433 53.9713 53.9817 54.2562 54.5267 54.6648 54.8733 55.2589 55.4108 55.7836 56.4478 56.4991 56.6393 56.9219 57.2066 57.8408 58.0246 58.3480 58.5401 58.7300 59.2312 59.7384 59.8976 60.2272 61.0609 61.1858 61.2690 61.4835 61.7700 62.0034 62.2694 62.6733 62.8442 63.1908 63.5537 63.6372 63.9612 64.4483 64.9107 65.2683 65.4504 65.6738 66.0347 66.2880 66.8100 67.3685 67.6337 68.0400 68.3899 68.7139 68.7945 69.3354 69.4724 69.8175 70.0596 70.4580 70.9206 71.0535 71.2867 71.6699 71.7257 72.1426 72.3221 72.5486 72.6057 73.0759 73.1175 73.4126 73.5021 73.8742 73.9786 74.1947 74.5577 74.9834 75.1214 75.3797 75.4740 75.8854 76.1014 76.2938 76.5305 76.6622 76.7250 76.9919 77.4693 77.8121 77.8560 78.1478 78.4158 78.7425 78.9490 79.2880 79.4338 79.7807 79.8562 80.0863 80.3587 80.5101 80.7094 80.8081 81.0973 81.3252 81.3849 81.7453 82.0579 82.2280 82.5565 82.5973 82.7073 82.8468 82.9658 83.1211 83.4358 83.5942 83.6812 83.8322 83.9682 84.1918 84.3381 84.5888 84.7502 84.8395 85.0218 85.3215 85.4962 85.7224 85.7524 85.8229 86.0766 86.2237 86.3839 86.5193 86.9457 87.0525 87.1512 87.4224 87.6067 87.8488 87.9564 88.0655 88.4645 88.5320 88.9521 88.9792 89.1399 89.4612 89.5928 89.6794 89.8891 90.0441 90.2387 90.3181 90.4802 90.5702 90.9416 91.1926 91.2917 91.4207 91.6067 91.7921 91.9692 92.2253 92.3887 92.4337 92.5661 92.9085 93.0948 93.3246 93.3729 93.6101 93.8630 94.1484 94.6328 94.8037 94.8689 95.0375 95.1854 95.2029 95.3774 95.6158 95.6386 95.8344 95.9757 96.2206 96.2456 96.9185 97.0818 97.3041 97.3811 97.7948 98.0864 98.1566 98.1969 98.4403 98.6355 98.9282 99.3136 99.4186 99.6926 99.7432 99.8947 100.0087 100.3752 100.5337 100.6461 101.0634 101.1073 101.4911 101.6459 101.9530 102.2290 102.4489 102.5257 102.7292 102.9399 103.2029 103.4897 103.7415 104.1388 104.4499 104.7044 104.7839 105.0206 105.3094 105.5786 105.7309 106.0189 106.2678 106.5468 106.6669 106.7610 107.1037 107.3015 107.5778 107.8501 107.9146 108.1452 108.2909 108.7145 108.7787 108.8678 109.2605 109.3882 109.4352 109.5359 109.5966 109.7533 110.1394 110.3635 110.4851 110.9763 111.0052 111.1454 111.6451 111.7489 111.9782 112.1991 112.5083 112.6505 112.7196 113.0418 113.2035 113.5233 113.6002 113.8935 113.9824 114.4543 114.6000 114.7789 115.2154 115.3175 115.5988 115.6219 116.0589 116.4235 116.4973 116.6046 116.9183 116.9931 117.2756 117.4853 117.7522 117.8920 118.1328 118.4157 118.6358 119.0489 119.6111 119.9797 120.3233 120.7429 120.9011 121.1084 121.5588 122.1865 122.6737 123.2207 123.5669 123.6740 123.8560 124.2159 124.4879 124.5103 125.1214 125.3845 125.4763 125.9873 126.2982 126.8781 126.9424 127.2491 127.3115 127.4714 127.7682 127.9050 128.6546 129.0312 129.3321 129.5959 129.9734 130.1893 130.5068 130.6600 131.2646 131.5515 131.8970 132.0739 132.2449 132.6590 132.7771 133.0413 133.1460 133.6426 133.7525 133.9962 134.4022 134.7896 134.8861 135.2433 135.8765 136.6403 136.8977 137.3123 137.6625 138.1802 138.5574 138.5901 139.0075 139.5525 140.1173 140.3599 140.8392 140.9368 141.2218 141.3552 141.6191 141.8821 142.2243 142.2999 142.6495 143.0310 143.1873 143.8822 144.2205 144.5308 145.0011 145.3948 145.8086 145.9698 146.4379 146.6218 146.8971 147.1457 147.8984 148.1759 148.3318 148.5822 148.6393 148.8009 149.0806 149.6628 149.9334 150.0551 150.1292 150.2419 150.7317 150.9864 151.6858 151.9226 152.2609 152.5327 152.6427 153.0394 153.3128 153.7040 153.9430 154.1584 154.3765 154.5046 154.7609 155.2916 155.4398 155.9996 156.1673 156.6494 156.9315 158.1769 158.8904 158.9756 159.9221 161.3283 162.0589 162.7631 162.9868 163.5699 163.8657 164.3439 164.7724 165.5900 167.3101 168.2091 168.3800 169.3125 170.0621 171.4654 171.9161 172.2447 172.8018 173.3919 174.0287 174.6925 174.7018 175.1144 175.2495 175.7076 176.2198 176.3185 176.8077 177.2336 177.7254 177.9832 178.1528 178.2993 179.3932 179.9166 180.6701 181.6197 182.0168 182.4155 182.7333 183.3182 185.1182 185.4944 185.8826 185.9119 186.0625 186.1954 186.4004 186.6522 187.0840 188.1477 188.8225 188.9065 189.1198 189.6308 191.3033 192.5687 193.7468 193.9961 195.7030 196.4104 197.3383 197.8541 200.7622 201.5954 201.7242 202.5782 204.1815 204.2420 243.8496 254.0918 258.3299 551.3412 624.3927 628.9929 633.1372 633.6937 634.8086 636.6488 636.9595 637.6738 639.0625 640.3024 895.7863 899.1763 901.4519 1192.4067 1194.8408 1195.4324 1195.7710 1196.3264 1203.3251</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">-0.173184 0.190521 -0.105414 0.164773 0.291899 -0.331258 0.162335 -0.011783 -0.303823 -0.111076 0.142420 -0.118802 0.196978 0.162473 0.132839 -0.250661 0.235261 0.113631 -0.215292 0.124529 0.265887 -0.472427 -0.200414 0.123493 0.159452 -0.225856 0.133533 0.139621 0.018201 0.141337 -0.073071 0.223558 0.231125 0.292418 -0.292941 -0.242951 0.258565 0.224103</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">0.331705 -0.004242 -0.054159 0.038779 -0.438776 0.106267 -0.386198 -0.125721 0.109041 0.368863 0.046668 -0.229514 0.006996 0.024329 0.002477 0.373729 -0.084358 0.026170 0.467876 -0.141520 -0.370864 0.113581 -0.004241 0.035695 0.047480 0.003673 0.037118 0.043379 -0.044926 0.044182 0.604800 0.029285 -0.059821 -0.435153 0.142562 0.402686 -0.061624 0.033776</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">7.1732 0.8095 6.1054 0.8352 5.7081 8.3313 5.8377 6.0118 8.3038 7.1111 0.8576 6.1188 0.8030 0.8375 0.8672 8.2507 0.7647 0.8864 16.2153 0.8755 5.7341 8.4724 6.2004 0.8765 0.8405 6.2259 0.8665 0.8604 5.9818 0.8587 7.0731 0.7764 0.7689 5.7076 8.2929 8.2430 0.7414 0.7759</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">-0.1732 0.1905 -0.1054 0.1648 0.2919 -0.3313 0.1623 -0.0118 -0.3038 -0.1111 0.1424 -0.1188 0.1970 0.1625 0.1328 -0.2507 0.2353 0.1136 -0.2153 0.1245 0.2659 -0.4724 -0.2004 0.1235 0.1595 -0.2259 0.1335 0.1396 0.0182 0.1413 -0.0731 0.2236 0.2311 0.2924 -0.2929 -0.2430 0.2586 0.2241</array>
                     <array dataType="xsd:double" dictRef="o:va" size="38">3.1039 1.0148 3.7836 1.0055 4.3095 2.1569 4.4086 3.7644 2.2225 3.2389 1.0259 3.8369 1.0021 1.0083 1.0153 2.2373 1.0216 1.0269 2.1385 1.0202 4.1218 1.9735 3.7971 1.0124 1.0091 3.8751 1.0103 1.0214 3.8334 1.0133 3.5901 1.0152 1.0806 4.3512 2.1974 2.2717 1.0014 0.9926</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="38">3.1039 1.0148 3.7836 1.0055 4.3095 2.1569 4.4086 3.7644 2.2225 3.2389 1.0259 3.8369 1.0021 1.0083 1.0153 2.2373 1.0216 1.0269 2.1385 1.0202 4.1218 1.9735 3.7971 1.0124 1.0091 3.8751 1.0103 1.0214 3.8334 1.0133 3.5901 1.0152 1.0806 4.3512 2.1974 2.2717 1.0014 0.9926</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">0.9485 0.9425 1.2347 0.9757 0.9122 0.9638 2.0603 1.2720 0.9179 2.1519 0.8606 0.9754 0.9379 0.9621 1.3783 0.9805 0.9716 0.9327 0.9539 1.0095 1.6169 0.9532 0.2130 1.0140 0.9589 0.8986 0.9803 0.9961 0.9260 0.9909 0.9153 0.9616 0.9038 0.8293 0.9385 2.0298 1.2944 0.9405</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">-0.081526518</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1406.321282078543</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">3.03950 -0.28519 2.75431 -1.48874 0.20561 -1.28313 2.68362 -1.13478 1.54885</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">3.41051</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">8.66883</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">-1406.32128208</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.31065061</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.01869340</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">-1405.98910553</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.02152594</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.31065061</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.33217655</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1405.98910553</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1405.98816132</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
