<?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="4">1 2 3 4</array>
                     <array dataType="xsd:string" dictRef="o:primitive" size="4">11s6p2d1f 5s2p1d 11s6p2d1f 11s6p2d1f</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">5s3p2d1f 3s2p1d 5s3p2d1f 5s3p2d1f</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="39">N H C C H H O C C O N H H H C C O H O H N H H H C H H C C C C H C H C H H O H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="39">1 2 3 3 2 2 4 3 3 4 1 2 2 2 3 3 4 2 4 2 1 2 2 2 3 2 2 3 3 3 3 2 3 2 3 2 2 4 2</array>
                  </list>
               </module>
            </parameterList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-0.832478"
                        y3="1.838355"
                        z3="3.055991"/>
                  <atom elementType="H"
                        id="a2"
                        x3="-1.554082"
                        y3="2.477803"
                        z3="2.717058"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.521814"
                        y3="1.894296"
                        z3="4.481521"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.374744"
                        y3="2.90341"
                        z3="5.238306"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-0.669761"
                        y3="0.904474"
                        z3="4.948941"/>
                  <atom elementType="H"
                        id="a6"
                        x3="0.538426"
                        y3="2.161782"
                        z3="4.638904"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.269436"
                        y3="3.107036"
                        z3="6.421905"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.209467"
                        y3="0.99647"
                        z3="2.21801"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.623389"
                        y3="1.09028"
                        z3="0.721023"/>
                  <atom elementType="O"
                        id="a10"
                        x3="0.660536"
                        y3="0.193879"
                        z3="2.613519"/>
                  <atom elementType="N"
                        id="a11"
                        x3="0.0000"
                        y3="0.0000"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.27305"
                        y3="2.054765"
                        z3="0.317301"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.718181"
                        y3="1.041426"
                        z3="0.609138"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.471343"
                        y3="-0.909474"
                        z3="-0.00011"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.359927"
                        y3="0.0000"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.103924"
                        y3="-1.334985"
                        z3="0.264161"/>
                  <atom elementType="O"
                        id="a17"
                        x3="2.044275"
                        y3="1.024132"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.830045"
                        y3="-1.518971"
                        z3="-0.543834"/>
                  <atom elementType="O"
                        id="a19"
                        x3="-2.257799"
                        y3="3.537173"
                        z3="4.42113"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.76785"
                        y3="4.170945"
                        z3="4.970713"/>
                  <atom elementType="N"
                        id="a21"
                        x3="2.902282"
                        y3="-0.901974"
                        z3="1.488514"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.514106"
                        y3="-1.634442"
                        z3="1.874585"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.442271"
                        y3="-0.059799"
                        z3="1.212934"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.17892"
                        y3="-0.565388"
                        z3="2.187572"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.288574"
                        y3="-2.587453"
                        z3="0.60786"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.739789"
                        y3="-2.400159"
                        z3="1.547943"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.996393"
                        y3="-3.416852"
                        z3="0.804839"/>
                  <atom elementType="C"
                        id="a28"
                        x3="0.301939"
                        y3="-2.97342"
                        z3="-0.478476"/>
                  <atom elementType="C"
                        id="a29"
                        x3="0.688837"
                        y3="-3.092329"
                        z3="-1.827289"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-1.052188"
                        y3="-3.205672"
                        z3="-0.152127"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-0.240023"
                        y3="-3.42432"
                        z3="-2.8180"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.732151"
                        y3="-2.935546"
                        z3="-2.123848"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-1.991027"
                        y3="-3.537454"
                        z3="-1.131494"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.375382"
                        y3="-3.142032"
                        z3="0.894263"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-1.590243"
                        y3="-3.646621"
                        z3="-2.478413"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.082689"
                        y3="-3.514279"
                        z3="-3.861533"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.037234"
                        y3="-3.725369"
                        z3="-0.875273"/>
                  <atom elementType="O"
                        id="a38"
                        x3="-2.541329"
                        y3="-3.965342"
                        z3="-3.386555"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.146342"
                        y3="-4.029007"
                        z3="-4.275581"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
               </bondArray>
               <formula concise="C13H18N3O5">
                  <atomArray count="13 18 3 5" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">278.1561999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H18N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,15-17,19H,5-7H2,14H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/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">1227</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">YGG-H_tt_067_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">156</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">903</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1687.7341956177 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">8.210e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.285 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">0.155 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.446 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">1227</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">YGG-H_tt_067_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">156</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">903</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1689.2591329320 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">7.371e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.258 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.147 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.411 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-0.832478"
                                 y3="1.838355"
                                 z3="3.055991">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-1.554082"
                                 y3="2.477803"
                                 z3="2.717058">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.521814"
                                 y3="1.894296"
                                 z3="4.481521">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.374744"
                                 y3="2.90341"
                                 z3="5.238306">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a5"
                                 x3="-0.669761"
                                 y3="0.904474"
                                 z3="4.948941">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="0.538426"
                                 y3="2.161782"
                                 z3="4.638904">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.269436"
                                 y3="3.107036"
                                 z3="6.421905">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.209467"
                                 y3="0.99647"
                                 z3="2.21801">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.623389"
                                 y3="1.09028"
                                 z3="0.721023">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.660536"
                                 y3="0.193879"
                                 z3="2.613519">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 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="a12"
                                 x3="-0.27305"
                                 y3="2.054765"
                                 z3="0.317301">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.718181"
                                 y3="1.041426"
                                 z3="0.609138">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.471343"
                                 y3="-0.909474"
                                 z3="-0.00011">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.359927"
                                 y3="0.0000"
                                 z3="0.0000">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.103924"
                                 y3="-1.334985"
                                 z3="0.264161">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.044275"
                                 y3="1.024132"
                                 z3="0.0000">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.830045"
                                 y3="-1.518971"
                                 z3="-0.543834">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-2.257799"
                                 y3="3.537173"
                                 z3="4.42113">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.76785"
                                 y3="4.170945"
                                 z3="4.970713">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a21"
                                 x3="2.902282"
                                 y3="-0.901974"
                                 z3="1.488514">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.514106"
                                 y3="-1.634442"
                                 z3="1.874585">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.442271"
                                 y3="-0.059799"
                                 z3="1.212934">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.17892"
                                 y3="-0.565388"
                                 z3="2.187572">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.288574"
                                 y3="-2.587453"
                                 z3="0.60786">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.739789"
                                 y3="-2.400159"
                                 z3="1.547943">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.996393"
                                 y3="-3.416852"
                                 z3="0.804839">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.301939"
                                 y3="-2.97342"
                                 z3="-0.478476">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="0.688837"
                                 y3="-3.092329"
                                 z3="-1.827289">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-1.052188"
                                 y3="-3.205672"
                                 z3="-0.152127">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-0.240023"
                                 y3="-3.42432"
                                 z3="-2.8180">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.732151"
                                 y3="-2.935546"
                                 z3="-2.123848">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-1.991027"
                                 y3="-3.537454"
                                 z3="-1.131494">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.375382"
                                 y3="-3.142032"
                                 z3="0.894263">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-1.590243"
                                 y3="-3.646621"
                                 z3="-2.478413">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.082689"
                                 y3="-3.514279"
                                 z3="-3.861533">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.037234"
                                 y3="-3.725369"
                                 z3="-0.875273">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a38"
                                 x3="-2.541329"
                                 y3="-3.965342"
                                 z3="-3.386555">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.146342"
                                 y3="-4.029007"
                                 z3="-4.275581">
                              <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 a8" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a31 a36" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a37" order="S"/>
                           <bond atomRefs2="a35 a38" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
                        </bondArray>
                        <formula concise="C13H18N3O5">
                           <atomArray count="13 18 3 5" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">278.1561999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H18N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,15-17,19H,5-7H2,14H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/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 VeryTightOpt</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>
                        <scalar dataType="xsd:string" dictRef="o:parameter">Recalc_Hess 10</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="-0.840601"
                              y3="1.857763"
                              z3="3.054546"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.546867"
                              y3="2.484297"
                              z3="2.704199"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.532049"
                              y3="1.915143"
                              z3="4.473067"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.38139"
                              y3="2.918841"
                              z3="5.226276"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-0.682836"
                              y3="0.939597"
                              z3="4.938682"/>
                        <atom elementType="H"
                              id="a6"
                              x3="0.513769"
                              y3="2.185225"
                              z3="4.630827"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-1.270593"
                              y3="3.114644"
                              z3="6.399057"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.215715"
                              y3="1.01356"
                              z3="2.235193"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.623176"
                              y3="1.094912"
                              z3="0.750157"/>
                        <atom elementType="O"
                              id="a10"
                              x3="0.640684"
                              y3="0.219917"
                              z3="2.632669"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.00724"
                              y3="0.006563"
                              z3="0.027879"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.285706"
                              y3="2.050078"
                              z3="0.347536"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.706489"
                              y3="1.041218"
                              z3="0.645991"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.476653"
                              y3="-0.884923"
                              z3="0.039201"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.343617"
                              y3="-0.001977"
                              z3="0.01721"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.087618"
                              y3="-1.333779"
                              z3="0.254904"/>
                        <atom elementType="O"
                              id="a17"
                              x3="2.026556"
                              y3="1.00494"
                              z3="0.003058"/>
                        <atom elementType="H"
                              id="a18"
                              x3="2.792083"
                              y3="-1.49976"
                              z3="-0.55946"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-2.265497"
                              y3="3.557392"
                              z3="4.431802"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-2.763112"
                              y3="4.177772"
                              z3="4.981059"/>
                        <atom elementType="N"
                              id="a21"
                              x3="2.900599"
                              y3="-0.940982"
                              z3="1.469869"/>
                        <atom elementType="H"
                              id="a22"
                              x3="3.49705"
                              y3="-1.687915"
                              z3="1.817646"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.45047"
                              y3="-0.114935"
                              z3="1.220015"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.219159"
                              y3="-0.630355"
                              z3="2.18651"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.285983"
                              y3="-2.587257"
                              z3="0.587943"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.747357"
                              y3="-2.417761"
                              z3="1.524233"/>
                        <atom elementType="H"
                              id="a27"
                              x3="1.991704"
                              y3="-3.405749"
                              z3="0.767185"/>
                        <atom elementType="C"
                              id="a28"
                              x3="0.301724"
                              y3="-2.973373"
                              z3="-0.493199"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.684853"
                              y3="-3.085901"
                              z3="-1.826781"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.032748"
                              y3="-3.215347"
                              z3="-0.166331"/>
                        <atom elementType="C"
                              id="a31"
                              x3="-0.234956"
                              y3="-3.417769"
                              z3="-2.809056"/>
                        <atom elementType="H"
                              id="a32"
                              x3="1.716906"
                              y3="-2.924047"
                              z3="-2.120347"/>
                        <atom elementType="C"
                              id="a33"
                              x3="-1.963519"
                              y3="-3.546498"
                              z3="-1.136125"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-1.351118"
                              y3="-3.155369"
                              z3="0.870316"/>
                        <atom elementType="C"
                              id="a35"
                              x3="-1.566578"
                              y3="-3.645728"
                              z3="-2.467428"/>
                        <atom elementType="H"
                              id="a36"
                              x3="0.082839"
                              y3="-3.502303"
                              z3="-3.842806"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-2.997689"
                              y3="-3.739324"
                              z3="-0.880305"/>
                        <atom elementType="O"
                              id="a38"
                              x3="-2.515896"
                              y3="-3.966798"
                              z3="-3.37625"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-2.134621"
                              y3="-4.02867"
                              z3="-4.255345"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a4 a19" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a13" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a25" order="S"/>
                        <bond atomRefs2="a16 a21" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a34" order="S"/>
                        <bond atomRefs2="a31 a35" order="S"/>
                        <bond atomRefs2="a31 a36" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                     </bondArray>
                     <formula concise="C13H18N3O5">
                        <atomArray count="13 18 3 5" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">278.1561999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C13H18N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,15-17,19H,5-7H2,14H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-0.83449"
                              y3="1.876291"
                              z3="3.063537"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.535008"
                              y3="2.506709"
                              z3="2.707881"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.524569"
                              y3="1.938612"
                              z3="4.481194"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.376777"
                              y3="2.939552"
                              z3="5.234283"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-0.671606"
                              y3="0.963642"
                              z3="4.948833"/>
                        <atom elementType="H"
                              id="a6"
                              x3="0.519728"
                              y3="2.214893"
                              z3="4.638072"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-1.2651"
                              y3="3.1337"
                              z3="6.407661"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.217795"
                              y3="1.021542"
                              z3="2.248511"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.634016"
                              y3="1.09481"
                              z3="0.765704"/>
                        <atom elementType="O"
                              id="a10"
                              x3="0.634056"
                              y3="0.223325"
                              z3="2.647786"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.019089"
                              y3="0.005981"
                              z3="0.044095"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.306562"
                              y3="2.050455"
                              z3="0.356249"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.717725"
                              y3="1.033674"
                              z3="0.670263"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.487028"
                              y3="-0.886564"
                              z3="0.064545"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.331526"
                              y3="-0.000899"
                              z3="0.030096"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.077467"
                              y3="-1.331924"
                              z3="0.254579"/>
                        <atom elementType="O"
                              id="a17"
                              x3="2.015083"
                              y3="1.005958"
                              z3="0.010619"/>
                        <atom elementType="H"
                              id="a18"
                              x3="2.776036"
                              y3="-1.486491"
                              z3="-0.567064"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-2.262464"
                              y3="3.578297"
                              z3="4.4419"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-2.75987"
                              y3="4.197259"
                              z3="4.99358"/>
                        <atom elementType="N"
                              id="a21"
                              x3="2.897299"
                              y3="-0.9526"
                              z3="1.468392"/>
                        <atom elementType="H"
                              id="a22"
                              x3="3.488075"
                              y3="-1.709763"
                              z3="1.804396"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.456227"
                              y3="-0.130509"
                              z3="1.226228"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.222777"
                              y3="-0.646514"
                              z3="2.19517"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.28281"
                              y3="-2.59153"
                              z3="0.578797"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.741223"
                              y3="-2.432118"
                              z3="1.515148"/>
                        <atom elementType="H"
                              id="a27"
                              x3="1.993695"
                              y3="-3.406367"
                              z3="0.75451"/>
                        <atom elementType="C"
                              id="a28"
                              x3="0.303136"
                              y3="-2.978237"
                              z3="-0.505899"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.689718"
                              y3="-3.088885"
                              z3="-1.838855"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.030489"
                              y3="-3.228538"
                              z3="-0.181047"/>
                        <atom elementType="C"
                              id="a31"
                              x3="-0.226951"
                              y3="-3.424211"
                              z3="-2.823016"/>
                        <atom elementType="H"
                              id="a32"
                              x3="1.721549"
                              y3="-2.922419"
                              z3="-2.130284"/>
                        <atom elementType="C"
                              id="a33"
                              x3="-1.958025"
                              y3="-3.563907"
                              z3="-1.152452"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-1.350733"
                              y3="-3.170899"
                              z3="0.855079"/>
                        <atom elementType="C"
                              id="a35"
                              x3="-1.558192"
                              y3="-3.659145"
                              z3="-2.483387"/>
                        <atom elementType="H"
                              id="a36"
                              x3="0.092722"
                              y3="-3.5065"
                              z3="-3.856244"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-2.991374"
                              y3="-3.762569"
                              z3="-0.898338"/>
                        <atom elementType="O"
                              id="a38"
                              x3="-2.504589"
                              y3="-3.983786"
                              z3="-3.393841"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-2.122754"
                              y3="-4.044988"
                              z3="-4.273086"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a4 a19" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a13" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a25" order="S"/>
                        <bond atomRefs2="a16 a21" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a34" order="S"/>
                        <bond atomRefs2="a31 a35" order="S"/>
                        <bond atomRefs2="a31 a36" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                     </bondArray>
                     <formula concise="C13H18N3O5">
                        <atomArray count="13 18 3 5" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">278.1561999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C13H18N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,15-17,19H,5-7H2,14H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-0.825127"
                              y3="1.896214"
                              z3="3.07278"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.519133"
                              y3="2.532076"
                              z3="2.713713"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.510362"
                              y3="1.965393"
                              z3="4.488967"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.366939"
                              y3="2.961932"
                              z3="5.243018"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-0.648784"
                              y3="0.990485"
                              z3="4.959351"/>
                        <atom elementType="H"
                              id="a6"
                              x3="0.532413"
                              y3="2.250218"
                              z3="4.642172"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-1.255843"
                              y3="3.154569"
                              z3="6.416842"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.221678"
                              y3="1.027616"
                              z3="2.262076"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.649364"
                              y3="1.090699"
                              z3="0.781923"/>
                        <atom elementType="O"
                              id="a10"
                              x3="0.624236"
                              y3="0.223903"
                              z3="2.662653"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.034107"
                              y3="0.001319"
                              z3="0.061604"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.333073"
                              y3="2.046373"
                              z3="0.36369"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.733543"
                              y3="1.020784"
                              z3="0.696774"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.499291"
                              y3="-0.89254"
                              z3="0.088532"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.316336"
                              y3="-0.001852"
                              z3="0.042064"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.066057"
                              y3="-1.33182"
                              z3="0.255876"/>
                        <atom elementType="O"
                              id="a17"
                              x3="1.998023"
                              y3="1.006348"
                              z3="0.020533"/>
                        <atom elementType="H"
                              id="a18"
                              x3="2.761869"
                              y3="-1.476858"
                              z3="-0.569984"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-2.254305"
                              y3="3.599709"
                              z3="4.45161"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-2.752842"
                              y3="4.216592"
                              z3="5.004802"/>
                        <atom elementType="N"
                              id="a21"
                              x3="2.890054"
                              y3="-0.961646"
                              z3="1.469768"/>
                        <atom elementType="H"
                              id="a22"
                              x3="3.478593"
                              y3="-1.72484"
                              z3="1.79658"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.453098"
                              y3="-0.140589"
                              z3="1.233395"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.220836"
                              y3="-0.660293"
                              z3="2.203077"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.277364"
                              y3="-2.597186"
                              z3="0.571477"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.733145"
                              y3="-2.447357"
                              z3="1.508057"/>
                        <atom elementType="H"
                              id="a27"
                              x3="1.992812"
                              y3="-3.40906"
                              z3="0.743424"/>
                        <atom elementType="C"
                              id="a28"
                              x3="0.302539"
                              y3="-2.983565"
                              z3="-0.517717"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.694059"
                              y3="-3.088243"
                              z3="-1.849858"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.030286"
                              y3="-3.244062"
                              z3="-0.197454"/>
                        <atom elementType="C"
                              id="a31"
                              x3="-0.217294"
                              y3="-3.427473"
                              z3="-2.837713"/>
                        <atom elementType="H"
                              id="a32"
                              x3="1.725768"
                              y3="-2.914369"
                              z3="-2.137718"/>
                        <atom elementType="C"
                              id="a33"
                              x3="-1.952496"
                              y3="-3.583793"
                              z3="-1.172535"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-1.35407"
                              y3="-3.191766"
                              z3="0.837966"/>
                        <atom elementType="C"
                              id="a35"
                              x3="-1.547923"
                              y3="-3.672909"
                              z3="-2.502574"/>
                        <atom elementType="H"
                              id="a36"
                              x3="0.10609"
                              y3="-3.505101"
                              z3="-3.870236"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-2.985167"
                              y3="-3.790741"
                              z3="-0.921982"/>
                        <atom elementType="O"
                              id="a38"
                              x3="-2.489261"
                              y3="-4.002293"
                              z3="-3.41654"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-2.104484"
                              y3="-4.060537"
                              z3="-4.294818"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a4 a19" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a13" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a25" order="S"/>
                        <bond atomRefs2="a16 a21" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a34" order="S"/>
                        <bond atomRefs2="a31 a35" order="S"/>
                        <bond atomRefs2="a31 a36" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                     </bondArray>
                     <formula concise="C13H18N3O5">
                        <atomArray count="13 18 3 5" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">278.1561999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C13H18N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,15-17,19H,5-7H2,14H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-0.816489"
                              y3="1.910123"
                              z3="3.079051"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.505767"
                              y3="2.550295"
                              z3="2.718477"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.494747"
                              y3="1.986467"
                              z3="4.493285"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.355276"
                              y3="2.978581"
                              z3="5.248736"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-0.622973"
                              y3="1.011778"
                              z3="4.96675"/>
                        <atom elementType="H"
                              id="a6"
                              x3="0.546535"
                              y3="2.280175"
                              z3="4.640757"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-1.245182"
                              y3="3.169859"
                              z3="6.422898"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.225436"
                              y3="1.029896"
                              z3="2.271727"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.663316"
                              y3="1.084224"
                              z3="0.794157"/>
                        <atom elementType="O"
                              id="a10"
                              x3="0.616031"
                              y3="0.222074"
                              z3="2.673324"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.047448"
                              y3="-0.005066"
                              z3="0.074282"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.356341"
                              y3="2.039893"
                              z3="0.369037"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.747698"
                              y3="1.007067"
                              z3="0.717745"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.510464"
                              y3="-0.899923"
                              z3="0.103181"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.302813"
                              y3="-0.004564"
                              z3="0.049952"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.05652"
                              y3="-1.332885"
                              z3="0.258331"/>
                        <atom elementType="O"
                              id="a17"
                              x3="1.981631"
                              y3="1.005609"
                              z3="0.028448"/>
                        <atom elementType="H"
                              id="a18"
                              x3="2.752312"
                              y3="-1.472125"
                              z3="-0.568544"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-2.243851"
                              y3="3.615345"
                              z3="4.457843"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-2.744062"
                              y3="4.230221"
                              z3="5.011786"/>
                        <atom elementType="N"
                              id="a21"
                              x3="2.880526"
                              y3="-0.965741"
                              z3="1.473183"/>
                        <atom elementType="H"
                              id="a22"
                              x3="3.469905"
                              y3="-1.729844"
                              z3="1.796449"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.44313"
                              y3="-0.143566"
                              z3="1.239721"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.211952"
                              y3="-0.66749"
                              z3="2.208656"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.271754"
                              y3="-2.602029"
                              z3="0.567967"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.725061"
                              y3="-2.458158"
                              z3="1.504098"/>
                        <atom elementType="H"
                              id="a27"
                              x3="1.989861"
                              y3="-3.411958"
                              z3="0.738257"/>
                        <atom elementType="C"
                              id="a28"
                              x3="0.301335"
                              y3="-2.988077"
                              z3="-0.525354"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.697344"
                              y3="-3.085377"
                              z3="-1.856748"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.030808"
                              y3="-3.257741"
                              z3="-0.209983"/>
                        <atom elementType="C"
                              id="a31"
                              x3="-0.208863"
                              y3="-3.426902"
                              z3="-2.848513"/>
                        <atom elementType="H"
                              id="a32"
                              x3="1.7288"
                              y3="-2.90418"
                              z3="-2.141023"/>
                        <atom elementType="C"
                              id="a33"
                              x3="-1.94791"
                              y3="-3.600045"
                              z3="-1.189028"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-1.358059"
                              y3="-3.211451"
                              z3="0.824664"/>
                        <atom elementType="C"
                              id="a35"
                              x3="-1.538816"
                              y3="-3.682274"
                              z3="-2.518144"/>
                        <atom elementType="H"
                              id="a36"
                              x3="0.118128"
                              y3="-3.498828"
                              z3="-3.880331"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-2.979976"
                              y3="-3.81454"
                              z3="-0.942285"/>
                        <atom elementType="O"
                              id="a38"
                              x3="-2.475187"
                              y3="-4.014904"
                              z3="-3.436055"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-2.087045"
                              y3="-4.068603"
                              z3="-4.313156"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a4 a19" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a13" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a25" order="S"/>
                        <bond atomRefs2="a16 a21" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a34" order="S"/>
                        <bond atomRefs2="a31 a35" order="S"/>
                        <bond atomRefs2="a31 a36" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                     </bondArray>
                     <formula concise="C13H18N3O5">
                        <atomArray count="13 18 3 5" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">278.1561999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C13H18N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,15-17,19H,5-7H2,14H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-0.802709"
                              y3="1.929644"
                              z3="3.087207"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.485388"
                              y3="2.575814"
                              z3="2.724793"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.46647"
                              y3="2.019716"
                              z3="4.497259"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.333372"
                              y3="3.003806"
                              z3="5.255999"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-0.574802"
                              y3="1.045885"
                              z3="4.976886"/>
                        <atom elementType="H"
                              id="a6"
                              x3="0.571919"
                              y3="2.330094"
                              z3="4.632196"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-1.22463"
                              y3="3.192321"
                              z3="6.430723"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.231969"
                              y3="1.031087"
                              z3="2.285521"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.687129"
                              y3="1.070667"
                              z3="0.812635"/>
                        <atom elementType="O"
                              id="a10"
                              x3="0.603444"
                              y3="0.217862"
                              z3="2.688678"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.069677"
                              y3="-0.017781"
                              z3="0.092921"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.396073"
                              y3="2.026482"
                              z3="0.376811"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.771543"
                              y3="0.981278"
                              z3="0.750806"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.529347"
                              y3="-0.914191"
                              z3="0.12214"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.280254"
                              y3="-0.010785"
                              z3="0.061115"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.04107"
                              y3="-1.335682"
                              z3="0.26392"/>
                        <atom elementType="O"
                              id="a17"
                              x3="1.953595"
                              y3="1.003074"
                              z3="0.0401"/>
                        <atom elementType="H"
                              id="a18"
                              x3="2.738848"
                              y3="-1.466852"
                              z3="-0.562543"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-2.224067"
                              y3="3.639202"
                              z3="4.466392"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-2.727177"
                              y3="4.250421"
                              z3="5.021728"/>
                        <atom elementType="N"
                              id="a21"
                              x3="2.86181"
                              y3="-0.969732"
                              z3="1.481455"/>
                        <atom elementType="H"
                              id="a22"
                              x3="3.454134"
                              y3="-1.732415"
                              z3="1.802663"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.421352"
                              y3="-0.144513"
                              z3="1.251545"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.191455"
                              y3="-0.675982"
                              z3="2.217278"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.262155"
                              y3="-2.610294"
                              z3="0.564748"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.710745"
                              y3="-2.474405"
                              z3="1.499361"/>
                        <atom elementType="H"
                              id="a27"
                              x3="1.983811"
                              y3="-3.417289"
                              z3="0.734049"/>
                        <atom elementType="C"
                              id="a28"
                              x3="0.299368"
                              y3="-2.995828"
                              z3="-0.535666"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.70252"
                              y3="-3.078471"
                              z3="-1.865907"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.031385"
                              y3="-3.281484"
                              z3="-0.228835"/>
                        <atom elementType="C"
                              id="a31"
                              x3="-0.195117"
                              y3="-3.422155"
                              z3="-2.864626"/>
                        <atom elementType="H"
                              id="a32"
                              x3="1.73326"
                              y3="-2.884224"
                              z3="-2.144054"/>
                        <atom elementType="C"
                              id="a33"
                              x3="-1.939967"
                              y3="-3.626457"
                              z3="-1.214935"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-1.364255"
                              y3="-3.246747"
                              z3="0.804495"/>
                        <atom elementType="C"
                              id="a35"
                              x3="-1.523648"
                              y3="-3.694741"
                              z3="-2.542597"/>
                        <atom elementType="H"
                              id="a36"
                              x3="0.137659"
                              y3="-3.482515"
                              z3="-3.895344"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-2.970846"
                              y3="-3.853915"
                              z3="-0.974874"/>
                        <atom elementType="O"
                              id="a38"
                              x3="-2.45174"
                              y3="-4.031053"
                              z3="-3.467608"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-2.058166"
                              y3="-4.074501"
                              z3="-4.342836"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a4 a19" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a13" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a25" order="S"/>
                        <bond atomRefs2="a16 a21" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a34" order="S"/>
                        <bond atomRefs2="a31 a35" order="S"/>
                        <bond atomRefs2="a31 a36" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                     </bondArray>
                     <formula concise="C13H18N3O5">
                        <atomArray count="13 18 3 5" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">278.1561999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C13H18N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,15-17,19H,5-7H2,14H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-0.796203"
                              y3="1.937535"
                              z3="3.089895"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.476676"
                              y3="2.585644"
                              z3="2.726857"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.449925"
                              y3="2.036763"
                              z3="4.496918"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.320098"
                              y3="3.016042"
                              z3="5.258168"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-0.545121"
                              y3="1.063878"
                              z3="4.980851"/>
                        <atom elementType="H"
                              id="a6"
                              x3="0.586521"
                              y3="2.35777"
                              z3="4.622584"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-1.211626"
                              y3="3.202641"
                              z3="6.433193"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.235461"
                              y3="1.030172"
                              z3="2.291202"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.700327"
                              y3="1.061108"
                              z3="0.821136"/>
                        <atom elementType="O"
                              id="a10"
                              x3="0.598302"
                              y3="0.215582"
                              z3="2.695089"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.081475"
                              y3="-0.02646"
                              z3="0.101365"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.418536"
                              y3="2.017134"
                              z3="0.379732"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.784563"
                              y3="0.964602"
                              z3="0.767371"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.539404"
                              y3="-0.923698"
                              z3="0.129101"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.268292"
                              y3="-0.015538"
                              z3="0.065568"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.033367"
                              y3="-1.338003"
                              z3="0.268111"/>
                        <atom elementType="O"
                              id="a17"
                              x3="1.938171"
                              y3="1.000561"
                              z3="0.044277"/>
                        <atom elementType="H"
                              id="a18"
                              x3="2.733929"
                              y3="-1.465602"
                              z3="-0.556475"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-2.212134"
                              y3="3.650973"
                              z3="4.469748"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-2.716672"
                              y3="4.260009"
                              z3="5.026134"/>
                        <atom elementType="N"
                              id="a21"
                              x3="2.8494"
                              y3="-0.970238"
                              z3="1.488311"/>
                        <atom elementType="H"
                              id="a22"
                              x3="3.443238"
                              y3="-1.730814"
                              z3="1.81158"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.406963"
                              y3="-0.143346"
                              z3="1.25991"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.175615"
                              y3="-0.677611"
                              z3="2.221776"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.257408"
                              y3="-2.615314"
                              z3="0.564564"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.703028"
                              y3="-2.482833"
                              z3="1.49792"/>
                        <atom elementType="H"
                              id="a27"
                              x3="1.980597"
                              y3="-3.420803"
                              z3="0.734327"/>
                        <atom elementType="C"
                              id="a28"
                              x3="0.298835"
                              y3="-3.000519"
                              z3="-0.539751"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.705165"
                              y3="-3.073019"
                              z3="-1.869592"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.030845"
                              y3="-3.295705"
                              z3="-0.23744"/>
                        <atom elementType="C"
                              id="a31"
                              x3="-0.18823"
                              y3="-3.416294"
                              z3="-2.872203"/>
                        <atom elementType="H"
                              id="a32"
                              x3="1.735209"
                              y3="-2.870918"
                              z3="-2.144595"/>
                        <atom elementType="C"
                              id="a33"
                              x3="-1.935176"
                              y3="-3.640617"
                              z3="-1.227475"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-1.366249"
                              y3="-3.268767"
                              z3="0.795293"/>
                        <atom elementType="C"
                              id="a35"
                              x3="-1.515685"
                              y3="-3.698835"
                              z3="-2.554602"/>
                        <atom elementType="H"
                              id="a36"
                              x3="0.147115"
                              y3="-3.468457"
                              z3="-3.902525"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-2.96519"
                              y3="-3.87558"
                              z3="-0.99098"/>
                        <atom elementType="O"
                              id="a38"
                              x3="-2.439712"
                              y3="-4.035466"
                              z3="-3.483591"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-2.043921"
                              y3="-4.070641"
                              z3="-4.358158"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a4 a19" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a13" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a25" order="S"/>
                        <bond atomRefs2="a16 a21" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a34" order="S"/>
                        <bond atomRefs2="a31 a35" order="S"/>
                        <bond atomRefs2="a31 a36" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                     </bondArray>
                     <formula concise="C13H18N3O5">
                        <atomArray count="13 18 3 5" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">278.1561999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C13H18N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,15-17,19H,5-7H2,14H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-0.794879"
                              y3="1.938626"
                              z3="3.08958"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.475977"
                              y3="2.586065"
                              z3="2.726546"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.443566"
                              y3="2.042661"
                              z3="4.495024"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.314949"
                              y3="3.019953"
                              z3="5.257419"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-0.532319"
                              y3="1.070504"
                              z3="4.981453"/>
                        <atom elementType="H"
                              id="a6"
                              x3="0.591924"
                              y3="2.368787"
                              z3="4.615635"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-1.206224"
                              y3="3.20586"
                              z3="6.432515"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.236519"
                              y3="1.028942"
                              z3="2.291965"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.705107"
                              y3="1.055753"
                              z3="0.823023"/>
                        <atom elementType="O"
                              id="a10"
                              x3="0.598152"
                              y3="0.215362"
                              z3="2.69616"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.085206"
                              y3="-0.031341"
                              z3="0.10352"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.427249"
                              y3="2.011905"
                              z3="0.379392"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.789194"
                              y3="0.9561"
                              z3="0.772278"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.542377"
                              y3="-0.928956"
                              z3="0.130121"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.264529"
                              y3="-0.018551"
                              z3="0.066028"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.031536"
                              y3="-1.339642"
                              z3="0.270476"/>
                        <atom elementType="O"
                              id="a17"
                              x3="1.932784"
                              y3="0.998536"
                              z3="0.043581"/>
                        <atom elementType="H"
                              id="a18"
                              x3="2.734473"
                              y3="-1.46623"
                              z3="-0.552184"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-2.207765"
                              y3="3.654581"
                              z3="4.469678"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-2.712724"
                              y3="4.262776"
                              z3="5.026577"/>
                        <atom elementType="N"
                              id="a21"
                              x3="2.843545"
                              y3="-0.969754"
                              z3="1.492748"/>
                        <atom elementType="H"
                              id="a22"
                              x3="3.436725"
                              y3="-1.729321"
                              z3="1.819498"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.401447"
                              y3="-0.14304"
                              z3="1.26484"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.166828"
                              y3="-0.675785"
                              z3="2.223196"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.256724"
                              y3="-2.618001"
                              z3="0.565284"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.701169"
                              y3="-2.486608"
                              z3="1.498095"/>
                        <atom elementType="H"
                              id="a27"
                              x3="1.980397"
                              y3="-3.422946"
                              z3="0.735399"/>
                        <atom elementType="C"
                              id="a28"
                              x3="0.299443"
                              y3="-3.002796"
                              z3="-0.540336"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.705915"
                              y3="-3.069381"
                              z3="-1.870424"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.029489"
                              y3="-3.302436"
                              z3="-0.239127"/>
                        <atom elementType="C"
                              id="a31"
                              x3="-0.186665"
                              y3="-3.410999"
                              z3="-2.874319"/>
                        <atom elementType="H"
                              id="a32"
                              x3="1.735383"
                              y3="-2.863601"
                              z3="-2.144767"/>
                        <atom elementType="C"
                              id="a33"
                              x3="-1.932962"
                              y3="-3.645878"
                              z3="-1.230442"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-1.365014"
                              y3="-3.279967"
                              z3="0.793656"/>
                        <atom elementType="C"
                              id="a35"
                              x3="-1.513412"
                              y3="-3.69788"
                              z3="-2.557799"/>
                        <atom elementType="H"
                              id="a36"
                              x3="0.148779"
                              y3="-3.458294"
                              z3="-3.904833"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-2.962412"
                              y3="-3.884155"
                              z3="-0.994846"/>
                        <atom elementType="O"
                              id="a38"
                              x3="-2.436691"
                              y3="-4.033025"
                              z3="-3.488074"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-2.041129"
                              y3="-4.062484"
                              z3="-4.362938"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a4 a19" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a13" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a25" order="S"/>
                        <bond atomRefs2="a16 a21" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a34" order="S"/>
                        <bond atomRefs2="a31 a35" order="S"/>
                        <bond atomRefs2="a31 a36" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                     </bondArray>
                     <formula concise="C13H18N3O5">
                        <atomArray count="13 18 3 5" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">278.1561999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C13H18N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,15-17,19H,5-7H2,14H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-0.795473"
                              y3="1.937953"
                              z3="3.08869"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.477857"
                              y3="2.584016"
                              z3="2.725618"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.442835"
                              y3="2.043968"
                              z3="4.493663"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.314691"
                              y3="3.020866"
                              z3="5.255991"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-0.529587"
                              y3="1.07224"
                              z3="4.981265"/>
                        <atom elementType="H"
                              id="a6"
                              x3="0.592311"
                              y3="2.371787"
                              z3="4.612654"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-1.205714"
                              y3="3.207152"
                              z3="6.431001"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.236313"
                              y3="1.028431"
                              z3="2.291505"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.705477"
                              y3="1.053475"
                              z3="0.822748"/>
                        <atom elementType="O"
                              id="a10"
                              x3="0.599641"
                              y3="0.216312"
                              z3="2.696107"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.08509"
                              y3="-0.033695"
                              z3="0.103862"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.428553"
                              y3="2.009524"
                              z3="0.378296"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.789504"
                              y3="0.952973"
                              z3="0.772512"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.541933"
                              y3="-0.931468"
                              z3="0.130527"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.264653"
                              y3="-0.020226"
                              z3="0.065459"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.032295"
                              y3="-1.34074"
                              z3="0.271315"/>
                        <atom elementType="O"
                              id="a17"
                              x3="1.932384"
                              y3="0.997128"
                              z3="0.041649"/>
                        <atom elementType="H"
                              id="a18"
                              x3="2.736495"
                              y3="-1.467069"
                              z3="-0.55028"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-2.208061"
                              y3="3.654781"
                              z3="4.468318"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-2.713149"
                              y3="4.262892"
                              z3="5.025187"/>
                        <atom elementType="N"
                              id="a21"
                              x3="2.842159"
                              y3="-0.969881"
                              z3="1.494742"/>
                        <atom elementType="H"
                              id="a22"
                              x3="3.43353"
                              y3="-1.729718"
                              z3="1.824125"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.401837"
                              y3="-0.144392"
                              z3="1.266992"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.163954"
                              y3="-0.673789"
                              z3="2.223154"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.257911"
                              y3="-2.619517"
                              z3="0.565498"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.702392"
                              y3="-2.488737"
                              z3="1.498424"/>
                        <atom elementType="H"
                              id="a27"
                              x3="1.981788"
                              y3="-3.424359"
                              z3="0.735173"/>
                        <atom elementType="C"
                              id="a28"
                              x3="0.30035"
                              y3="-3.003722"
                              z3="-0.540091"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.705663"
                              y3="-3.067163"
                              z3="-1.870679"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.028043"
                              y3="-3.305179"
                              z3="-0.238294"/>
                        <atom elementType="C"
                              id="a31"
                              x3="-0.187612"
                              y3="-3.407242"
                              z3="-2.87449"/>
                        <atom elementType="H"
                              id="a32"
                              x3="1.734678"
                              y3="-2.85989"
                              z3="-2.14556"/>
                        <atom elementType="C"
                              id="a33"
                              x3="-1.93217"
                              y3="-3.647155"
                              z3="-1.229504"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-1.362643"
                              y3="-3.285073"
                              z3="0.794828"/>
                        <atom elementType="C"
                              id="a35"
                              x3="-1.513863"
                              y3="-3.69573"
                              z3="-2.557381"/>
                        <atom elementType="H"
                              id="a36"
                              x3="0.146885"
                              y3="-3.451967"
                              z3="-3.90542"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-2.961225"
                              y3="-3.886684"
                              z3="-0.993469"/>
                        <atom elementType="O"
                              id="a38"
                              x3="-2.437824"
                              y3="-4.029319"
                              z3="-3.487533"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-2.043385"
                              y3="-4.055446"
                              z3="-4.363006"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a4 a19" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a13" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a25" order="S"/>
                        <bond atomRefs2="a16 a21" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a34" order="S"/>
                        <bond atomRefs2="a31 a35" order="S"/>
                        <bond atomRefs2="a31 a36" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                     </bondArray>
                     <formula concise="C13H18N3O5">
                        <atomArray count="13 18 3 5" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">278.1561999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C13H18N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,15-17,19H,5-7H2,14H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-0.796344"
                              y3="1.9374"
                              z3="3.087621"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.480426"
                              y3="2.581467"
                              z3="2.724183"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.443268"
                              y3="2.04562"
                              z3="4.492326"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.315987"
                              y3="3.022358"
                              z3="5.253845"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-0.528498"
                              y3="1.074425"
                              z3="4.981254"/>
                        <atom elementType="H"
                              id="a6"
                              x3="0.591497"
                              y3="2.374978"
                              z3="4.610348"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-1.206767"
                              y3="3.210001"
                              z3="6.428618"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.235527"
                              y3="1.028258"
                              z3="2.291206"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.704721"
                              y3="1.051157"
                              z3="0.822471"/>
                        <atom elementType="O"
                              id="a10"
                              x3="0.602013"
                              y3="0.218134"
                              z3="2.696649"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.084049"
                              y3="-0.03658"
                              z3="0.104818"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.428181"
                              y3="2.006796"
                              z3="0.376883"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.788716"
                              y3="0.950222"
                              z3="0.772405"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.540509"
                              y3="-0.934517"
                              z3="0.132507"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.265686"
                              y3="-0.022472"
                              z3="0.064863"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.033943"
                              y3="-1.342399"
                              z3="0.272007"/>
                        <atom elementType="O"
                              id="a17"
                              x3="1.932978"
                              y3="0.995069"
                              z3="0.038956"/>
                        <atom elementType="H"
                              id="a18"
                              x3="2.739425"
                              y3="-1.468208"
                              z3="-0.548545"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-2.210356"
                              y3="3.654442"
                              z3="4.465834"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-2.715825"
                              y3="4.262648"
                              z3="5.022261"/>
                        <atom elementType="N"
                              id="a21"
                              x3="2.841648"
                              y3="-0.970905"
                              z3="1.496727"/>
                        <atom elementType="H"
                              id="a22"
                              x3="3.429919"
                              y3="-1.731778"
                              z3="1.829291"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.404528"
                              y3="-0.14763"
                              z3="1.269164"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.162099"
                              y3="-0.671513"
                              z3="2.222796"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.260171"
                              y3="-2.6218"
                              z3="0.565204"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.705225"
                              y3="-2.492337"
                              z3="1.498671"/>
                        <atom elementType="H"
                              id="a27"
                              x3="1.984434"
                              y3="-3.426589"
                              z3="0.73348"/>
                        <atom elementType="C"
                              id="a28"
                              x3="0.301676"
                              y3="-3.004833"
                              z3="-0.539991"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.704825"
                              y3="-3.06387"
                              z3="-1.871435"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.025837"
                              y3="-3.308816"
                              z3="-0.236826"/>
                        <atom elementType="C"
                              id="a31"
                              x3="-0.189827"
                              y3="-3.401874"
                              z3="-2.874745"/>
                        <atom elementType="H"
                              id="a32"
                              x3="1.733095"
                              y3="-2.85449"
                              z3="-2.147486"/>
                        <atom elementType="C"
                              id="a33"
                              x3="-1.931277"
                              y3="-3.648819"
                              z3="-1.227501"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-1.358711"
                              y3="-3.292023"
                              z3="0.796905"/>
                        <atom elementType="C"
                              id="a35"
                              x3="-1.515236"
                              y3="-3.692694"
                              z3="-2.556258"/>
                        <atom elementType="H"
                              id="a36"
                              x3="0.142925"
                              y3="-3.44305"
                              z3="-3.906386"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-2.959669"
                              y3="-3.890147"
                              z3="-0.990422"/>
                        <atom elementType="O"
                              id="a38"
                              x3="-2.440506"
                              y3="-4.024248"
                              z3="-3.485835"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-2.047927"
                              y3="-4.046045"
                              z3="-4.362264"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a4 a19" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a13" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a25" order="S"/>
                        <bond atomRefs2="a16 a21" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a34" order="S"/>
                        <bond atomRefs2="a31 a35" order="S"/>
                        <bond atomRefs2="a31 a36" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                     </bondArray>
                     <formula concise="C13H18N3O5">
                        <atomArray count="13 18 3 5" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">278.1561999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C13H18N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,15-17,19H,5-7H2,14H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-0.796502"
                              y3="1.937659"
                              z3="3.087124"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.481398"
                              y3="2.580549"
                              z3="2.723123"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.443964"
                              y3="2.047216"
                              z3="4.491864"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.317613"
                              y3="3.023977"
                              z3="5.252299"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-0.528749"
                              y3="1.076353"
                              z3="4.981553"/>
                        <atom elementType="H"
                              id="a6"
                              x3="0.590542"
                              y3="2.377328"
                              z3="4.610002"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-1.208315"
                              y3="3.213304"
                              z3="6.426797"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.234659"
                              y3="1.028493"
                              z3="2.291469"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.70358"
                              y3="1.050042"
                              z3="0.822659"/>
                        <atom elementType="O"
                              id="a10"
                              x3="0.603569"
                              y3="0.219443"
                              z3="2.697686"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.083081"
                              y3="-0.038452"
                              z3="0.106087"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.426716"
                              y3="2.005174"
                              z3="0.37618"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.787596"
                              y3="0.94934"
                              z3="0.772514"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.539364"
                              y3="-0.93644"
                              z3="0.13509"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.266627"
                              y3="-0.024104"
                              z3="0.064791"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.035173"
                              y3="-1.343756"
                              z3="0.272314"/>
                        <atom elementType="O"
                              id="a17"
                              x3="1.933775"
                              y3="0.99347"
                              z3="0.037421"/>
                        <atom elementType="H"
                              id="a18"
                              x3="2.741268"
                              y3="-1.469018"
                              z3="-0.547787"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-2.21299"
                              y3="3.653915"
                              z3="4.463702"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-2.719021"
                              y3="4.262266"
                              z3="5.019466"/>
                        <atom elementType="N"
                              id="a21"
                              x3="2.841897"
                              y3="-0.972267"
                              z3="1.497739"/>
                        <atom elementType="H"
                              id="a22"
                              x3="3.427988"
                              y3="-1.734091"
                              z3="1.832014"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.407091"
                              y3="-0.150596"
                              z3="1.270292"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.161865"
                              y3="-0.670675"
                              z3="2.222614"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.261855"
                              y3="-2.623644"
                              z3="0.564615"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.707573"
                              y3="-2.495485"
                              z3="1.498673"/>
                        <atom elementType="H"
                              id="a27"
                              x3="1.98645"
                              y3="-3.428453"
                              z3="0.7314"/>
                        <atom elementType="C"
                              id="a28"
                              x3="0.302484"
                              y3="-3.005576"
                              z3="-0.540213"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.70384"
                              y3="-3.061007"
                              z3="-1.872355"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.024237"
                              y3="-3.311868"
                              z3="-0.235889"/>
                        <atom elementType="C"
                              id="a31"
                              x3="-0.191846"
                              y3="-3.397702"
                              z3="-2.875198"/>
                        <atom elementType="H"
                              id="a32"
                              x3="1.731437"
                              y3="-2.849652"
                              z3="-2.149405"/>
                        <atom elementType="C"
                              id="a33"
                              x3="-1.930657"
                              y3="-3.650668"
                              z3="-1.226074"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-1.355692"
                              y3="-3.29778"
                              z3="0.798335"/>
                        <atom elementType="C"
                              id="a35"
                              x3="-1.516456"
                              y3="-3.690862"
                              z3="-2.555529"/>
                        <atom elementType="H"
                              id="a36"
                              x3="0.139476"
                              y3="-3.435994"
                              z3="-3.907413"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-2.958429"
                              y3="-3.893765"
                              z3="-0.988103"/>
                        <atom elementType="O"
                              id="a38"
                              x3="-2.442671"
                              y3="-4.021271"
                              z3="-3.484573"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-2.05145"
                              y3="-4.040065"
                              z3="-4.361684"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a4 a19" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a13" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a25" order="S"/>
                        <bond atomRefs2="a16 a21" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a34" order="S"/>
                        <bond atomRefs2="a31 a35" order="S"/>
                        <bond atomRefs2="a31 a36" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                     </bondArray>
                     <formula concise="C13H18N3O5">
                        <atomArray count="13 18 3 5" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">278.1561999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C13H18N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,15-17,19H,5-7H2,14H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-0.799152"
                              y3="1.93549"
                              z3="3.088103"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.483446"
                              y3="2.578622"
                              z3="2.723398"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.447356"
                              y3="2.045678"
                              z3="4.492974"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.313318"
                              y3="3.032271"
                              z3="5.249539"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-0.541463"
                              y3="1.077021"
                              z3="4.985524"/>
                        <atom elementType="H"
                              id="a6"
                              x3="0.58989"
                              y3="2.36672"
                              z3="4.611423"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-1.198923"
                              y3="3.229396"
                              z3="6.422263"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.237254"
                              y3="1.025774"
                              z3="2.293128"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.70543"
                              y3="1.047168"
                              z3="0.824081"/>
                        <atom elementType="O"
                              id="a10"
                              x3="0.600439"
                              y3="0.21653"
                              z3="2.700031"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.083937"
                              y3="-0.04093"
                              z3="0.107785"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.428767"
                              y3="2.002416"
                              z3="0.377732"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.78937"
                              y3="0.945924"
                              z3="0.773367"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.53948"
                              y3="-0.939311"
                              z3="0.136714"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.265728"
                              y3="-0.025335"
                              z3="0.066791"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.035496"
                              y3="-1.344373"
                              z3="0.273354"/>
                        <atom elementType="O"
                              id="a17"
                              x3="1.931975"
                              y3="0.992883"
                              z3="0.040472"/>
                        <atom elementType="H"
                              id="a18"
                              x3="2.742321"
                              y3="-1.467797"
                              z3="-0.546396"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-2.20901"
                              y3="3.660385"
                              z3="4.459824"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-2.710564"
                              y3="4.274663"
                              z3="5.01312"/>
                        <atom elementType="N"
                              id="a21"
                              x3="2.841113"
                              y3="-0.973386"
                              z3="1.499667"/>
                        <atom elementType="H"
                              id="a22"
                              x3="3.428149"
                              y3="-1.734827"
                              z3="1.833177"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.405272"
                              y3="-0.150658"
                              z3="1.273415"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.160502"
                              y3="-0.673567"
                              z3="2.224721"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.263441"
                              y3="-2.625448"
                              z3="0.563536"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.709493"
                              y3="-2.499591"
                              z3="1.498121"/>
                        <atom elementType="H"
                              id="a27"
                              x3="1.988818"
                              y3="-3.42995"
                              z3="0.728452"/>
                        <atom elementType="C"
                              id="a28"
                              x3="0.303725"
                              y3="-3.006215"
                              z3="-0.541437"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.702726"
                              y3="-3.0538"
                              z3="-1.874591"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.021095"
                              y3="-3.319554"
                              z3="-0.235968"/>
                        <atom elementType="C"
                              id="a31"
                              x3="-0.193417"
                              y3="-3.389938"
                              z3="-2.877232"/>
                        <atom elementType="H"
                              id="a32"
                              x3="1.728752"
                              y3="-2.836452"
                              z3="-2.152803"/>
                        <atom elementType="C"
                              id="a33"
                              x3="-1.927854"
                              y3="-3.658115"
                              z3="-1.225917"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-1.350673"
                              y3="-3.31127"
                              z3="0.798902"/>
                        <atom elementType="C"
                              id="a35"
                              x3="-1.516028"
                              y3="-3.690635"
                              z3="-2.55633"/>
                        <atom elementType="H"
                              id="a36"
                              x3="0.136034"
                              y3="-3.421904"
                              z3="-3.910264"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-2.954073"
                              y3="-3.906856"
                              z3="-0.987062"/>
                        <atom elementType="O"
                              id="a38"
                              x3="-2.442524"
                              y3="-4.021149"
                              z3="-3.485065"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-2.052819"
                              y3="-4.034542"
                              z3="-4.362952"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a4 a19" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a13" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a25" order="S"/>
                        <bond atomRefs2="a16 a21" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a34" order="S"/>
                        <bond atomRefs2="a31 a35" order="S"/>
                        <bond atomRefs2="a31 a36" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                     </bondArray>
                     <formula concise="C13H18N3O5">
                        <atomArray count="13 18 3 5" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">278.1561999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C13H18N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,15-17,19H,5-7H2,14H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-0.79939"
                              y3="1.935249"
                              z3="3.088039"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.483674"
                              y3="2.57841"
                              z3="2.723363"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.447923"
                              y3="2.04506"
                              z3="4.493024"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.313583"
                              y3="3.031969"
                              z3="5.249513"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-0.542649"
                              y3="1.076385"
                              z3="4.985425"/>
                        <atom elementType="H"
                              id="a6"
                              x3="0.589452"
                              y3="2.365566"
                              z3="4.611778"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-1.199468"
                              y3="3.228783"
                              z3="6.422318"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.237231"
                              y3="1.025779"
                              z3="2.29296"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.705137"
                              y3="1.047409"
                              z3="0.823833"/>
                        <atom elementType="O"
                              id="a10"
                              x3="0.600489"
                              y3="0.216553"
                              z3="2.699842"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.083657"
                              y3="-0.040694"
                              z3="0.107526"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.428249"
                              y3="2.002664"
                              z3="0.377639"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.789082"
                              y3="0.946324"
                              z3="0.772899"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.539245"
                              y3="-0.939057"
                              z3="0.136413"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.266014"
                              y3="-0.025191"
                              z3="0.066665"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.035691"
                              y3="-1.344277"
                              z3="0.273266"/>
                        <atom elementType="O"
                              id="a17"
                              x3="1.932336"
                              y3="0.99298"
                              z3="0.040406"/>
                        <atom elementType="H"
                              id="a18"
                              x3="2.742511"
                              y3="-1.467776"
                              z3="-0.54648"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-2.208675"
                              y3="3.660724"
                              z3="4.45963"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-2.710088"
                              y3="4.275159"
                              z3="5.01288"/>
                        <atom elementType="N"
                              id="a21"
                              x3="2.841326"
                              y3="-0.9733"
                              z3="1.499567"/>
                        <atom elementType="H"
                              id="a22"
                              x3="3.428363"
                              y3="-1.734744"
                              z3="1.833066"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.405481"
                              y3="-0.150569"
                              z3="1.273307"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.160722"
                              y3="-0.67349"
                              z3="2.224624"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.263576"
                              y3="-2.625302"
                              z3="0.563516"/>
                        <atom elementType="H"
                              id="a26"
                              x3="0.709699"
                              y3="-2.499387"
                              z3="1.498133"/>
                        <atom elementType="H"
                              id="a27"
                              x3="1.988925"
                              y3="-3.429835"
                              z3="0.728413"/>
                        <atom elementType="C"
                              id="a28"
                              x3="0.303756"
                              y3="-3.006084"
                              z3="-0.541359"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.702621"
                              y3="-3.053752"
                              z3="-1.87455"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-1.021035"
                              y3="-3.319411"
                              z3="-0.235737"/>
                        <atom elementType="C"
                              id="a31"
                              x3="-0.193629"
                              y3="-3.389951"
                              z3="-2.877078"/>
                        <atom elementType="H"
                              id="a32"
                              x3="1.728617"
                              y3="-2.836425"
                              z3="-2.152885"/>
                        <atom elementType="C"
                              id="a33"
                              x3="-1.927891"
                              y3="-3.658053"
                              z3="-1.225569"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-1.350503"
                              y3="-3.311061"
                              z3="0.799167"/>
                        <atom elementType="C"
                              id="a35"
                              x3="-1.516201"
                              y3="-3.690651"
                              z3="-2.556022"/>
                        <atom elementType="H"
                              id="a36"
                              x3="0.135714"
                              y3="-3.42196"
                              z3="-3.910144"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-2.95408"
                              y3="-3.906795"
                              z3="-0.986589"/>
                        <atom elementType="O"
                              id="a38"
                              x3="-2.442793"
                              y3="-4.021237"
                              z3="-3.484637"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-2.053186"
                              y3="-4.034673"
                              z3="-4.362566"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a4 a19" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a13" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a25" order="S"/>
                        <bond atomRefs2="a16 a21" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a34" order="S"/>
                        <bond atomRefs2="a31 a35" order="S"/>
                        <bond atomRefs2="a31 a36" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                     </bondArray>
                     <formula concise="C13H18N3O5">
                        <atomArray count="13 18 3 5" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">278.1561999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C13H18N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,15-17,19H,5-7H2,14H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.214649819486</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.220261929363</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.220361822963</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.220395601581</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.220410666732</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.220428116811</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.220435252648</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.220437624405</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.220438218425</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.220438368509</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.220438071142</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.220438505244</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.220438556334</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="39">N H C C H H O C C O N H H H C C O H O H N H H H C H H C C C C H C H C H H O H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="39">0.330841 -0.006879 -0.027846 -0.413026 0.046462 0.045969 0.135855 -0.334043 -0.035830 0.061159 0.327480 0.046921 0.038334 -0.015865 -0.361424 -0.038889 0.089436 0.042261 0.326216 -0.058668 0.584804 0.043852 0.050773 0.002534 -0.019929 0.040524 0.039868 -0.112063 -0.003460 -0.018055 -0.011084 0.027185 0.003630 0.028391 -0.187189 0.026000 0.033917 0.354021 -0.082185</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="39">N H C C H H O C C O N H H H C C O H O H N H H H C H H C C C C H C H C H H O H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="39">7.1754 0.8050 6.0641 5.6991 0.8663 0.8674 8.2772 5.6637 6.1011 8.4904 7.1606 0.8392 0.8550 0.8106 5.8360 5.9460 8.3554 0.8322 8.3005 0.7486 7.1002 0.7732 0.7587 0.7469 6.1991 0.8822 0.8755 6.0430 6.1593 6.1689 6.1346 0.8802 6.1423 0.8515 5.7997 0.8854 0.8570 8.2750 0.7735</array>
                     <array dataType="xsd:double" dictRef="o:za" size="39">7.0000 1.0000 6.0000 6.0000 1.0000 1.0000 8.0000 6.0000 6.0000 8.0000 7.0000 1.0000 1.0000 1.0000 6.0000 6.0000 8.0000 1.0000 8.0000 1.0000 7.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 8.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="39">-0.1754 0.1950 -0.0641 0.3009 0.1337 0.1326 -0.2772 0.3363 -0.1011 -0.4904 -0.1606 0.1608 0.1450 0.1894 0.1640 0.0540 -0.3554 0.1678 -0.3005 0.2514 -0.1002 0.2268 0.2413 0.2531 -0.1991 0.1178 0.1245 -0.0430 -0.1593 -0.1689 -0.1346 0.1198 -0.1423 0.1485 0.2003 0.1146 0.1430 -0.2750 0.2265</array>
                     <array dataType="xsd:double" dictRef="o:va" size="39">3.2254 1.0246 3.8461 4.3053 1.0055 1.0065 2.2334 4.0540 3.8717 2.0028 3.1828 1.0015 0.9963 1.0344 4.3413 3.7914 2.1561 0.9953 2.1493 1.0075 3.6103 0.9758 0.9944 1.0327 3.9080 1.0154 0.9929 3.6978 4.0290 3.9526 3.9322 1.0059 4.0176 0.9959 4.0763 1.0055 1.0068 2.2273 1.0175</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="39">3.2254 1.0246 3.8461 4.3053 1.0055 1.0065 2.2334 4.0540 3.8717 2.0028 3.1828 1.0015 0.9963 1.0344 4.3413 3.7914 2.1561 0.9953 2.1493 1.0075 3.6103 0.9758 0.9944 1.0327 3.9080 1.0154 0.9929 3.6978 4.0290 3.9526 3.9322 1.0059 4.0176 0.9959 4.0763 1.0055 1.0068 2.2273 1.0175</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="39">-0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 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="40">0.9404 0.8748 1.3739 0.9503 0.9752 0.9743 2.1457 1.1566 0.9214 1.6938 0.9423 0.9674 0.9903 0.1277 0.9416 1.2427 0.9602 1.9835 0.9704 0.8581 0.9252 0.9399 0.9351 0.9061 0.8720 1.0112 0.9693 0.9168 1.3820 1.3260 1.4869 0.9570 1.5180 0.9620 1.3648 0.9473 1.3991 0.9562 1.1773 0.9806</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="40">0 1 0 2 0 7 2 3 2 4 2 5 3 6 3 18 7 8 7 9 8 10 8 11 8 12 9 23 10 13 10 14 14 15 14 16 15 17 15 20 15 24 18 19 20 21 20 22 20 23 24 25 24 26 24 27 27 28 27 29 28 30 28 31 29 32 29 33 30 34 30 35 32 34 32 36 34 37 37 38</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="39">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="39">N H C C H H O C C O N H H H C C O H O H N H H H C H H C C C C H C H C H H O H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="39">-0.175443 0.194969 -0.064082 0.300882 0.133737 0.132632 -0.277213 0.336344 -0.101114 -0.490442 -0.160630 0.160835 0.144967 0.189413 0.163996 0.054047 -0.355398 0.167781 -0.300515 0.251419 -0.100160 0.226751 0.241308 0.253111 -0.199095 0.117786 0.124478 -0.042958 -0.159250 -0.168913 -0.134588 0.119765 -0.142295 0.148459 0.200348 0.114604 0.142983 -0.275003 0.226483</array>
                  </module>
               </module>
               <module cmlx:templateRef="irspectrum">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="111">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</array>
                  <array dataType="xsd:double" dictRef="cc:frequency" size="111">39.13 66.03 83.88 90.64 107.09 119.01 125.75 135.03 163.27 171.94 196.37 213.46 249.83 292.82 309.01 315.58 326.76 352.07 368.94 388.98 429.42 448.49 453.12 505.35 528.52 542.24 551.69 587.81 590.68 594.27 601.31 611.33 627.05 654.32 711.96 730.80 743.99 775.87 779.01 790.12 796.98 850.33 855.36 864.91 887.97 903.65 945.07 963.69 976.97 1010.15 1024.89 1030.08 1034.96 1035.44 1063.24 1107.97 1129.93 1137.34 1146.38 1172.93 1205.01 1214.86 1215.67 1237.80 1266.15 1282.99 1283.18 1290.45 1302.42 1316.02 1326.36 1370.31 1373.85 1385.84 1395.44 1404.83 1412.63 1429.79 1485.56 1486.11 1507.16 1512.45 1522.99 1560.83 1578.57 1591.65 1597.34 1622.76 1658.23 1660.85 1685.63 1725.08 1823.07 2944.56 2951.00 2990.27 3008.29 3010.87 3022.70 3038.88 3061.90 3087.87 3092.54 3108.62 3135.73 3300.40 3425.56 3428.95 3491.24 3612.32 3690.83</array>
                  <array dataType="xsd:double" dictRef="o:t2" size="111">0.000346 0.000122 0.000870 0.000803 0.001140 0.001077 0.002676 0.000921 0.004311 0.004098 0.008772 0.000310 0.001074 0.003256 0.002569 0.002865 0.000782 0.003089 0.003305 0.000066 0.009652 0.001262 0.000020 0.001427 0.000156 0.000534 0.000201 0.001661 0.010459 0.003424 0.000760 0.002274 0.001995 0.000040 0.004462 0.002148 0.000159 0.008994 0.007564 0.000876 0.000499 0.000731 0.000256 0.000475 0.002461 0.002403 0.000766 0.001479 0.000171 0.000013 0.000662 0.000494 0.000041 0.000158 0.000075 0.000728 0.000444 0.000482 0.002146 0.003405 0.001088 0.003029 0.015651 0.000012 0.001631 0.000457 0.002682 0.000237 0.004963 0.002103 0.004374 0.000596 0.001262 0.000976 0.002602 0.000525 0.000206 0.000524 0.001288 0.001071 0.001096 0.000574 0.008475 0.005180 0.002415 0.020860 0.005610 0.000923 0.013748 0.003386 0.002843 0.005056 0.012263 0.012780 0.001260 0.000155 0.000152 0.000303 0.000009 0.000008 0.000008 0.000161 0.000181 0.000064 0.000004 0.001649 0.001446 0.005884 0.002222 0.002451 0.001988</array>
                  <matrix cols="3"
                          dataType="xsd:double"
                          dictRef="cc:displacement"
                          rows="111">-0.016507 0.003790 0.007700 -0.007698 -0.007599 0.002169 -0.003992 0.026303 0.012726 -0.016736 0.015011 0.017248 -0.003008 -0.032377 -0.009096 0.021167 0.022625 -0.010799 0.040909 0.003610 -0.031459 -0.015071 -0.017273 -0.019879 0.027254 -0.036811 -0.047044 0.000999 0.056776 0.029562 0.067472 -0.023593 -0.060525 -0.001355 -0.016505 -0.006012 -0.009271 -0.023281 -0.021117 0.031620 0.011952 -0.045973 0.028841 -0.028522 0.030395 -0.024258 -0.040073 -0.025889 -0.000408 -0.023002 -0.015899 -0.037054 0.020366 -0.036072 0.028551 0.001034 0.049890 0.005316 -0.004433 -0.004206 -0.081616 0.051349 0.018808 0.009668 0.020876 0.027067 0.003126 -0.003129 0.000412 -0.005384 0.027173 0.025684 0.006403 0.009318 0.005309 0.013712 -0.016060 0.009370 0.010745 -0.002320 0.008968 -0.031372 -0.023664 0.010793 -0.019344 0.099336 -0.014741 0.009583 -0.057726 0.000141 -0.024538 0.007384 0.010171 -0.036286 0.026278 0.016334 -0.008708 0.043811 -0.000148 0.004926 -0.003531 -0.001863 -0.059704 -0.029238 0.006528 -0.022539 0.037051 -0.016357 -0.003293 0.007168 -0.009825 -0.064854 -0.066890 0.017708 0.033797 0.026977 0.075459 0.012747 0.015986 0.021409 -0.018400 -0.005776 0.011253 -0.015844 0.000735 -0.021889 0.003330 -0.013877 0.007217 -0.014022 -0.010743 -0.012772 0.009204 -0.048555 0.004288 -0.001729 0.048925 0.002480 0.019840 0.011874 0.015197 -0.011320 0.007716 0.035937 -0.002548 -0.004373 -0.012068 0.001111 -0.002741 0.002033 -0.017509 0.006681 -0.017640 -0.015071 -0.001409 -0.016262 -0.000385 -0.005075 0.003926 -0.009922 -0.007677 -0.000965 -0.008323 0.001278 0.002004 -0.019058 -0.006248 -0.018046 0.019616 0.006069 -0.004713 0.005652 -0.010059 0.018669 0.041638 -0.009898 -0.017716 0.008837 -0.049640 -0.029378 0.025557 -0.016003 0.013388 0.015591 -0.047154 -0.023706 -0.095843 0.070533 -0.038600 -0.000640 0.000497 -0.003434 -0.032208 -0.016918 -0.017528 0.003429 0.011709 0.017548 -0.013029 0.014158 0.048080 -0.000468 0.010174 0.011539 -0.041406 -0.020288 -0.053264 -0.042783 0.008595 -0.014091 0.039664 0.024621 0.046841 0.017267 -0.013489 0.010765 0.016913 0.014158 0.027848 -0.023648 -0.017346 -0.010771 -0.038272 0.033689 -0.001591 -0.005627 -0.017262 -0.013978 0.009049 -0.010896 -0.002278 0.015021 -0.006312 0.016072 -0.019293 -0.024367 -0.017940 0.008973 -0.008996 0.030156 -0.027449 0.018260 0.003010 -0.021369 -0.005386 0.009389 0.083917 -0.009025 0.036767 -0.046870 -0.025086 -0.048521 0.042461 0.005873 -0.024022 -0.037844 0.082807 0.112120 0.024754 -0.070681 -0.001381 -0.029328 -0.001402 -0.007816 0.073657 -0.082071 -0.039842 0.045082 0.008943 0.035687 -0.048560 -0.020525 0.007975 0.046525 0.051518 -0.015414 -0.016133 -0.013976 -0.108660 -0.068585 0.059856 0.067032 -0.029897 0.019029 0.001922 -0.001006 0.004793 0.011454 -0.007158 0.006721 0.007487 0.010529 -0.007814 -0.011433 -0.002487 -0.001673 0.000686 0.002144 -0.001687 0.000811 0.000071 -0.002109 0.001852 0.000736 0.004010 0.011998 0.011432 0.003925 0.005911 0.004822 -0.000448 -0.006356 -0.001507 -0.000791 -0.000888 0.031553 0.024231 -0.008148 -0.026704 0.020039 -0.018191 0.017858 0.069453 0.027229 0.030918 -0.034390 -0.009139 -0.031366 0.034869 0.015862 -0.006190 -0.010218 -0.042962</matrix>
               </module>
               <module cmlx:templateRef="irspectrum">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="111">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</array>
                  <array dataType="xsd:double" dictRef="cc:frequency" size="111">10.38 25.28 28.71 35.19 49.38 56.99 69.29 104.71 122.91 133.88 164.16 168.27 214.18 269.02 282.49 293.81 303.66 321.77 336.71 352.35 369.69 379.42 415.70 427.01 432.15 505.43 512.79 525.93 543.77 547.98 580.23 587.19 603.36 618.92 660.14 668.37 673.14 727.41 736.67 782.13 800.72 844.18 853.99 868.63 871.64 881.81 951.05 952.42 979.92 982.29 1005.97 1017.02 1020.30 1042.74 1053.60 1112.81 1123.07 1141.79 1153.36 1174.87 1199.65 1200.67 1210.96 1249.42 1256.59 1268.22 1278.62 1285.56 1318.77 1324.51 1334.49 1360.91 1368.31 1371.48 1391.06 1398.07 1410.50 1420.54 1476.01 1495.24 1495.67 1504.80 1507.24 1578.86 1582.78 1598.43 1609.30 1674.55 1680.40 1703.35 1728.63 1790.20 1888.62 3052.15 3098.72 3104.55 3115.11 3143.68 3146.30 3168.16 3182.81 3188.97 3206.41 3210.43 3231.39 3463.32 3558.29 3630.54 3656.30 3800.82 3878.28</array>
                  <array dataType="xsd:double" dictRef="o:t2" size="111">0.003228 0.000838 0.000517 0.007506 0.002059 0.001651 0.009222 0.001333 0.010401 0.002981 0.005255 0.004788 0.001164 0.001672 0.003299 0.002230 0.000856 0.006683 0.000751 0.002501 0.001008 0.016151 0.008615 0.000122 0.001724 0.007093 0.001777 0.000811 0.000488 0.000127 0.002656 0.002837 0.004759 0.001829 0.000093 0.010022 0.006689 0.001880 0.000600 0.001444 0.000870 0.001027 0.000227 0.001294 0.001991 0.000599 0.000541 0.000484 0.001409 0.000143 0.000016 0.000280 0.001065 0.000086 0.000182 0.000928 0.001065 0.001836 0.000965 0.001946 0.003894 0.015225 0.001535 0.000129 0.000326 0.000120 0.002091 0.000062 0.001161 0.001741 0.006021 0.000425 0.000758 0.000775 0.004841 0.000714 0.000177 0.000212 0.000509 0.001624 0.000886 0.001817 0.005344 0.006810 0.005464 0.012213 0.004075 0.001548 0.005322 0.002879 0.012706 0.008555 0.012091 0.000396 0.000182 0.000059 0.000198 0.000011 0.000168 0.000005 0.000135 0.000195 0.000087 0.009026 0.000003 0.001681 0.001608 0.003750 0.001870 0.002318 0.001905</array>
                  <matrix cols="3"
                          dataType="xsd:double"
                          dictRef="cc:displacement"
                          rows="111">-0.050214 -0.016603 0.020751 -0.006214 0.018080 0.021729 -0.017723 -0.007545 0.012081 0.048107 0.070801 -0.013380 -0.034166 0.009685 0.028240 -0.019666 -0.028960 0.020629 0.047442 -0.046335 -0.069455 -0.035360 -0.006382 0.006451 0.026353 -0.065413 -0.073676 -0.038416 -0.011729 0.036975 0.062603 0.015711 -0.032997 0.030086 -0.049305 -0.038097 0.015223 0.025516 0.016772 0.030512 0.014391 -0.023098 -0.025352 0.038223 -0.034576 0.007657 -0.029923 -0.035714 0.021539 -0.016002 0.011648 -0.052040 0.002002 -0.063014 0.000038 -0.027383 0.001062 0.025609 0.010915 0.041542 -0.006208 0.030227 0.007442 0.028144 -0.122856 0.016281 -0.073036 0.051615 0.024838 -0.000130 -0.005774 -0.009404 -0.010480 -0.022833 -0.033050 0.059393 0.053222 -0.027064 0.014501 0.039431 0.003510 -0.017118 0.022486 -0.003473 -0.018837 0.008257 0.008064 0.007553 -0.006476 0.005338 -0.010012 0.050547 0.001041 0.052268 0.007716 0.006772 -0.028783 0.057610 0.024739 0.019580 -0.002183 -0.037957 -0.001081 0.003594 0.008886 0.066581 0.045509 0.059314 -0.039803 -0.059862 0.039004 -0.037817 0.015927 -0.014021 0.013748 -0.019034 -0.007015 0.006230 0.008657 0.036479 -0.019611 -0.021314 -0.005537 0.005297 -0.031595 0.000848 -0.009266 0.010065 -0.006330 0.012972 -0.029250 0.016439 0.007498 -0.043699 -0.004981 -0.002248 -0.021556 -0.011385 0.010607 0.012435 0.016534 0.015010 0.016057 0.000930 0.007242 -0.009656 -0.035539 -0.005812 -0.006090 0.008522 0.002786 0.002157 0.001830 0.011156 0.008927 0.008698 -0.024028 0.011311 -0.018964 -0.005174 -0.003542 -0.006835 -0.008172 0.008489 0.006566 -0.028092 0.011311 0.003284 0.019477 0.010399 0.024025 -0.024137 0.031214 0.016709 0.008098 0.011283 -0.027793 -0.013548 -0.034506 -0.023905 0.029282 0.037465 0.040404 0.096118 -0.065081 0.041844 0.020731 0.010626 0.031498 -0.003126 -0.005028 -0.009696 -0.013249 -0.012213 -0.001165 0.007128 0.005317 -0.006412 -0.018044 0.022637 0.035393 0.001197 -0.004962 -0.005959 -0.027330 0.015602 0.013057 0.028490 0.004731 0.030121 -0.044889 -0.028506 -0.056505 -0.015898 0.010248 -0.008202 -0.006083 -0.008607 -0.025430 0.021267 0.014281 0.010885 -0.050858 0.047425 -0.002287 -0.000458 0.021953 0.015211 0.010879 -0.007676 0.000337 0.008198 -0.005593 0.010666 0.000036 -0.013716 0.017906 -0.038218 0.003063 -0.012425 -0.013711 -0.018129 -0.019213 -0.042023 0.001831 -0.006893 -0.054263 0.002275 -0.048933 -0.064991 0.039692 0.031794 -0.040731 -0.028328 -0.054797 -0.015321 0.046941 0.098868 0.001367 -0.062353 -0.013595 -0.037798 0.010856 -0.001312 -0.046193 0.052908 0.019728 0.033004 0.014993 0.039558 0.048140 -0.095882 -0.034572 0.077210 0.046390 -0.021009 -0.016319 -0.013372 -0.107915 -0.012381 0.003019 -0.015280 0.000530 -0.006628 -0.011759 0.005170 -0.004405 -0.003649 0.008193 -0.006725 -0.009251 0.002735 0.000009 -0.001965 0.006646 -0.006545 -0.008985 0.000410 0.001306 -0.001730 -0.001052 -0.002836 -0.011206 -0.011468 -0.005064 -0.006128 -0.004703 0.001311 0.007962 -0.055020 0.052399 0.057034 0.001752 0.000348 0.000510 0.036993 0.016230 -0.007040 -0.017842 0.034353 -0.010458 0.018134 0.053091 0.024540 0.027879 -0.032534 -0.005863 -0.030793 0.033393 0.015968 -0.005667 -0.008976 -0.042335</matrix>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
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                  </list>
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         <module dictRef="cc:finalization" id="finalization">
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                        id="a29"
                        x3="0.702639"
                        y3="-3.053772"
                        z3="-1.874549"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-1.021023"
                        y3="-3.319383"
                        z3="-0.235736"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-0.193612"
                        y3="-3.389978"
                        z3="-2.877074"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.72864"
                        y3="-2.836463"
                        z3="-2.152884"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-1.927881"
                        y3="-3.658029"
                        z3="-1.225564"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.350494"
                        y3="-3.311012"
                        z3="0.799167"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-1.516189"
                        y3="-3.690654"
                        z3="-2.556016"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.135733"
                        y3="-3.422009"
                        z3="-3.910138"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.954075"
                        y3="-3.906754"
                        z3="-0.986583"/>
                  <atom elementType="O"
                        id="a38"
                        x3="-2.442784"
                        y3="-4.021242"
                        z3="-3.484627"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.053175"
                        y3="-4.034699"
                        z3="-4.362555"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
               </bondArray>
               <formula concise="C13H18N3O5">
                  <atomArray count="13 18 3 5" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">278.1561999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H18N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,15-17,19H,5-7H2,14H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/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">-1047.13251406</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">1687.73419562</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-2734.86670968</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-4759.86263589</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2024.99592622</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2089.11705351</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1041.98453945</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00494055</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">78.000000375772</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">78.000000375772</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">156.000000751544</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-91.590659317173</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-6.614303246001</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-98.204962563174</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">296.30</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1046.87384318</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1046.87289897</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1046.87289897</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.06413105</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-1046.93703003</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.27761979</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">296.30</scalar>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1046.87580688</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1046.87486268</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="903">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902</array>
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                            dictRef="cc:energy"
                            size="903"
                            units="nonsi:electronvolt">-527.2936 -526.4116 -526.0103 -525.9779 -525.4692 -399.4654 -396.6688 -396.5916 -286.4315 -286.3016 -286.2990 -285.6559 -284.5083 -284.3137 -284.1782 -283.8526 -283.1058 -282.9288 -282.8776 -282.6454 -282.4945 -36.9817 -36.4559 -35.8564 -35.3906 -34.8973 -34.4364 -32.8463 -32.7180 -30.5379 -29.2191 -28.0234 -27.2821 -27.1836 -26.5031 -25.3888 -23.8920 -23.6320 -23.5411 -23.3796 -23.2653 -22.7027 -22.3598 -21.6569 -21.2024 -21.1770 -20.4847 -20.2407 -19.9954 -19.5862 -19.4073 -19.3434 -19.0675 -18.9112 -18.7594 -18.6954 -18.2580 -18.1191 -17.8835 -17.6670 -17.5905 -17.4702 -17.3194 -16.9806 -16.8084 -16.5266 -16.3214 -15.9176 -15.3006 -15.0927 -14.8898 -14.4651 -14.1661 -13.8812 -13.6109 -13.5191 -12.7533 -11.6499 -1.8698 -1.4014 -1.3141 -0.9918 -0.9209 -0.3030 -0.2179 -0.0734 0.1566 0.4014 0.6123 0.6565 1.0333 1.1038 1.3225 1.6406 1.8845 1.9494 2.1543 2.2660 2.4646 2.7318 2.8126 2.8621 3.0350 3.2290 3.2508 3.4755 3.5023 3.6340 3.7605 3.8557 4.1051 4.2350 4.4979 4.7462 4.8197 4.9082 5.1127 5.5225 5.6414 5.7888 5.8534 6.0076 6.2349 6.4156 6.4543 6.5126 6.6084 6.6532 6.8714 7.1345 7.1706 7.2612 7.4470 7.8097 7.8360 7.8971 8.1793 8.3440 8.4790 8.5416 8.8094 8.9260 9.0224 9.1215 9.1500 9.2561 9.3352 9.4644 9.5583 9.6880 9.9015 10.0022 10.0397 10.1436 10.2674 10.3488 10.4216 10.5973 10.6843 10.8462 11.0271 11.0831 11.2649 11.2937 11.4092 11.5452 11.5835 11.8138 11.8768 11.9670 12.1148 12.2359 12.4685 12.5534 12.5832 12.8054 12.8974 13.1800 13.2194 13.2661 13.3571 13.7241 13.8037 13.9348 14.0996 14.1418 14.3535 14.5449 14.6921 14.9573 15.0561 15.1885 15.2434 15.4723 15.6450 16.0261 16.0612 16.3063 16.3789 16.4994 16.9422 17.1057 17.2082 17.4329 17.4844 17.6548 17.8118 17.9307 18.1427 18.3129 18.4471 18.5823 18.7825 18.9029 18.9324 19.2207 19.3427 19.4522 19.6421 19.7736 19.9339 20.0534 20.2961 20.8148 20.9304 20.9435 21.1150 21.3054 21.4396 21.7089 21.9937 22.0581 22.5063 22.5947 22.6978 22.8702 22.8988 23.2257 23.4939 23.5697 23.8654 24.0797 24.1084 24.3855 24.4829 24.6765 24.9697 25.1620 25.3418 25.4932 25.5822 25.7097 25.9125 26.1848 26.2275 26.5954 26.6507 26.8310 26.9197 27.0844 27.3686 27.6214 27.8281 27.9878 28.2432 28.3665 28.6179 28.7088 28.9537 29.1532 29.4432 29.5433 29.6540 29.8526 29.8822 30.1235 30.2675 30.6082 30.7498 30.8002 30.9577 31.3619 31.5349 31.6495 31.7106 31.9114 32.0285 32.3698 32.4504 32.7290 32.7819 33.0101 33.2263 33.3799 33.5178 33.6798 33.7120 34.0375 34.1553 34.5314 34.9329 35.2186 35.2694 35.3681 35.6046 35.7600 35.9581 36.0036 36.2848 36.3856 36.5011 36.8257 36.9896 37.2077 37.3116 37.6810 37.8839 37.9295 38.0050 38.1995 38.3301 38.5145 38.5958 38.7887 39.1276 39.3003 39.4079 39.7166 39.8933 40.1034 40.2036 40.3892 40.5137 40.6097 40.7862 40.9656 41.2203 41.2367 41.3067 41.7877 42.0778 42.2295 42.3970 42.6647 43.1434 43.3710 43.5131 43.5932 43.8540 43.9922 44.0956 44.4827 44.4978 44.7566 44.9341 45.1238 45.3279 45.5875 45.6843 45.8788 46.1983 46.4416 46.8418 47.2061 47.3074 47.5900 47.8731 48.0180 48.4055 48.5730 49.1293 49.3711 49.5506 49.8443 50.3943 50.4150 50.7430 51.0622 51.1800 51.5783 51.6447 51.8041 51.8864 51.9675 52.2494 52.5083 52.8155 52.8903 53.1841 53.5817 54.0661 54.1111 54.6651 54.7221 54.9714 55.3016 55.6045 55.8104 56.0939 56.3932 56.5109 56.8306 57.5634 57.6801 57.9518 58.3672 58.7925 58.8704 59.2733 59.3904 59.8691 60.0482 60.3654 60.8309 61.0936 61.2928 61.7471 62.1390 62.3375 62.5446 62.7954 63.1312 63.5943 63.9081 64.3686 64.7392 64.8039 64.8936 65.4268 65.7417 66.0114 66.6391 67.0732 67.5160 68.2171 68.4831 68.6200 68.9779 69.2629 69.3347 69.6341 69.8379 70.1980 70.6801 70.8478 71.2167 71.4197 71.4804 71.7121 71.7674 72.0716 72.3300 72.5291 72.9300 73.0214 73.2248 73.5951 74.0338 74.4110 74.4533 74.5808 74.7940 74.9152 75.0546 75.2139 75.4016 75.8529 75.9888 76.1007 76.7282 76.9027 77.0078 77.1721 77.2968 77.3982 77.6177 77.6980 77.8817 78.2142 78.4264 78.6275 78.7897 78.9227 79.0583 79.2593 79.3258 79.6191 79.6994 80.1176 80.1636 80.2989 80.4454 80.6101 80.8449 80.9708 81.5226 81.5661 81.6266 81.7930 81.8894 82.1382 82.2473 82.3396 82.5175 82.6140 83.0193 83.3637 83.4388 83.6356 83.8217 83.9270 84.0677 84.1725 84.2864 84.4233 84.5674 84.6542 85.0446 85.2133 85.2391 85.2558 85.5443 85.5954 85.7684 85.9572 86.2493 86.3792 86.5242 86.7493 86.9518 87.1429 87.2592 87.4062 87.6048 87.6930 87.8749 88.1430 88.2663 88.4743 88.7380 88.9154 89.1473 89.2143 89.4493 89.6013 89.7623 89.8705 89.9648 90.0062 90.1964 90.5353 90.6319 90.9695 91.0811 91.1882 91.4626 91.5658 91.6927 92.0639 92.2487 92.3612 92.4410 92.5251 92.7186 92.9952 93.2796 93.3703 93.4246 93.7242 93.8225 93.9530 94.2930 94.4209 94.5205 94.6220 94.7541 94.8183 95.2146 95.4647 95.5807 95.8323 95.9869 96.2400 96.5600 96.6492 96.9235 97.0726 97.1681 97.3922 97.4442 97.5319 97.8616 97.9963 98.0347 98.3106 98.4438 98.6626 98.8673 99.0950 99.1210 99.3725 99.5345 99.6397 100.2379 100.5751 100.8321 101.1386 101.3328 101.5267 101.6219 101.8132 101.8966 102.3547 102.3908 102.6574 103.0466 103.1844 103.4233 103.6120 103.8111 103.9525 104.0597 104.3596 104.4289 104.7016 105.0571 105.1578 105.3034 105.4356 105.7150 105.9325 106.0922 106.5194 106.5694 106.7252 107.1606 107.3109 107.4041 107.8204 108.0377 108.0832 108.2516 108.6644 108.8618 108.9803 109.2190 109.4337 109.5959 109.7841 110.0645 110.2320 110.2905 110.4423 110.7589 110.9750 111.2548 111.4018 111.8252 111.9472 112.1440 112.5033 112.7871 113.0548 113.2533 113.5068 113.7276 113.9018 113.9921 114.3678 114.7255 114.7762 114.8728 115.2187 115.4118 115.4654 115.6457 115.8535 116.1879 116.3288 116.4518 116.5656 116.7637 116.9337 116.9870 117.1600 117.3853 117.4713 117.7177 118.0439 118.2176 118.3138 118.5027 118.7374 119.3202 119.3479 119.6128 120.0165 120.6082 120.8532 121.3448 121.4362 122.2183 122.5772 122.6413 122.7950 122.9581 123.3343 123.4151 124.0081 124.2507 124.6032 124.9336 125.1955 125.6156 125.6923 126.1217 126.2752 126.7276 127.1724 127.4254 127.8322 128.1490 128.4114 128.5665 128.8523 129.0180 129.2150 129.3521 129.7069 130.3255 130.7312 130.7380 130.9688 131.1967 131.3219 131.5695 131.8601 132.1926 132.5117 133.0564 133.1365 133.3454 133.6672 133.8354 134.0234 134.8596 134.9754 135.2162 135.6965 135.8135 136.1425 136.2814 136.3731 136.5803 137.1643 137.2854 137.8524 137.9905 138.7510 139.0331 139.1253 139.5220 140.0491 140.4703 140.5657 140.6771 140.8977 141.1461 141.2256 141.3549 141.5711 142.1120 142.5386 143.0271 143.3945 143.4155 143.7232 144.2704 144.6762 144.8027 145.4316 145.5710 145.7574 146.0192 146.0851 146.6262 146.7381 147.3017 147.7369 148.1447 148.3029 148.6071 149.0172 149.4181 149.5510 149.9545 150.3815 150.5375 150.8626 151.3991 151.6400 151.9252 152.2308 152.6798 153.2449 153.4203 153.6498 153.8489 154.4350 154.5224 154.8040 155.1384 155.3803 155.7647 155.8111 156.7306 157.0406 157.9229 158.2652 159.1489 159.7399 160.5564 160.8501 161.1070 161.4763 162.9435 163.1002 164.1199 164.3614 164.6518 164.9347 165.3591 167.7545 167.9621 168.1240 168.4750 168.7334 169.0943 171.6896 172.5619 173.2207 173.7913 174.3129 174.7234 175.3890 175.6252 175.7360 175.8766 176.8565 176.9928 177.8422 178.1011 178.2927 178.6945 179.1472 180.2815 180.4316 181.2865 182.3386 182.6747 182.8046 184.2956 185.1398 185.6453 186.1979 186.5837 186.8060 187.4294 187.8859 188.7515 189.6248 192.8424 193.0479 193.8398 194.3264 195.8865 197.3996 199.3663 204.4034 204.4291 204.8588 205.0061 618.3693 626.7658 628.0540 631.3696 631.7759 632.3946 633.9882 635.3360 635.7217 636.8399 639.9467 640.8105 654.0935 895.2745 896.5752 898.6149 1193.3921 1194.6398 1197.1293 1198.3015 1199.6297</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="39">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="39">N H C C H H O C C O N H H H C C O H O H N H H H C H H C C C C H C H C H H O H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="39">-0.177994 0.188494 -0.063170 0.293832 0.133790 0.131896 -0.270953 0.340604 -0.112609 -0.488223 -0.148741 0.157482 0.146747 0.182721 0.145319 0.062378 -0.340560 0.165939 -0.292013 0.242570 -0.082816 0.223907 0.240932 0.254720 -0.192712 0.117697 0.121599 -0.038366 -0.168353 -0.167536 -0.128561 0.117074 -0.135735 0.144318 0.195866 0.113079 0.141688 -0.271474 0.217167</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="39">N H C C H H O C C O N H H H C C O H O H N H H H C H H C C C C H C H C H H O H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="39">0.344075 -0.016949 -0.022615 -0.431670 0.041870 0.040649 0.147505 -0.358116 -0.030689 0.059323 0.342904 0.041049 0.035013 -0.025057 -0.383047 -0.037783 0.107742 0.039133 0.349111 -0.077082 0.612038 0.041936 0.049429 0.015737 -0.013060 0.036915 0.035237 -0.112053 -0.001290 -0.014566 -0.006213 0.023604 0.008498 0.025299 -0.188693 0.022906 0.031132 0.370231 -0.102451</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="39">N H C C H H O C C O N H H H C C O H O H N H H H C H H C C C C H C H C H H O H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="39">7.1780 0.8115 6.0632 5.7062 0.8662 0.8681 8.2710 5.6594 6.1126 8.4882 7.1487 0.8425 0.8533 0.8173 5.8547 5.9376 8.3406 0.8341 8.2920 0.7574 7.0828 0.7761 0.7591 0.7453 6.1927 0.8823 0.8784 6.0384 6.1684 6.1675 6.1286 0.8829 6.1357 0.8557 5.8041 0.8869 0.8583 8.2715 0.7828</array>
                     <array dataType="xsd:double" dictRef="o:za" size="39">7.0000 1.0000 6.0000 6.0000 1.0000 1.0000 8.0000 6.0000 6.0000 8.0000 7.0000 1.0000 1.0000 1.0000 6.0000 6.0000 8.0000 1.0000 8.0000 1.0000 7.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 8.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="39">-0.1780 0.1885 -0.0632 0.2938 0.1338 0.1319 -0.2710 0.3406 -0.1126 -0.4882 -0.1487 0.1575 0.1467 0.1827 0.1453 0.0624 -0.3406 0.1659 -0.2920 0.2426 -0.0828 0.2239 0.2409 0.2547 -0.1927 0.1177 0.1216 -0.0384 -0.1684 -0.1675 -0.1286 0.1171 -0.1357 0.1443 0.1959 0.1131 0.1417 -0.2715 0.2172</array>
                     <array dataType="xsd:double" dictRef="o:va" size="39">3.2180 1.0282 3.8418 4.3244 1.0091 1.0074 2.2387 4.0645 3.8769 2.0069 3.1829 1.0035 0.9969 1.0320 4.3682 3.7780 2.1716 0.9998 2.1574 1.0162 3.6359 0.9781 0.9918 1.0200 3.8941 1.0162 0.9947 3.6822 4.0365 3.9644 3.9404 1.0082 4.0238 0.9983 4.0887 1.0069 1.0089 2.2296 1.0257</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="39">3.2180 1.0282 3.8418 4.3244 1.0091 1.0074 2.2387 4.0645 3.8769 2.0069 3.1829 1.0035 0.9969 1.0320 4.3682 3.7780 2.1716 0.9998 2.1574 1.0162 3.6359 0.9781 0.9918 1.0200 3.8941 1.0162 0.9947 3.6822 4.0365 3.9644 3.9404 1.0082 4.0238 0.9983 4.0887 1.0069 1.0089 2.2296 1.0257</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="39">0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="39">0.9484 0.8727 1.3644 0.9523 0.9808 0.9722 2.1524 1.1654 0.9203 1.7263 0.9423 0.9718 0.9926 0.9523 1.2397 0.9596 2.0076 0.9772 0.8500 0.9205 0.9479 0.9381 0.9130 0.8891 1.0146 0.9727 0.9083 1.3773 1.3334 1.4905 0.9576 1.5201 0.9623 1.3714 0.9477 1.4071 0.9562 1.1723 0.9894</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="39">0 1 0 2 0 7 2 3 2 4 2 5 3 6 3 18 7 8 7 9 8 10 8 11 8 12 10 13 10 14 14 15 14 16 15 17 15 20 15 24 18 19 20 21 20 22 20 23 24 25 24 26 24 27 27 28 27 29 28 30 28 31 29 32 29 33 30 34 30 35 32 34 32 36 34 37 37 38</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.082353319</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.220438585435</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">5.33965 -3.53687 1.80278 -6.08681 5.43708 -0.64973 -2.72737 2.32105 -0.40633</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.95889</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">4.97911</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">296.30</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-1047.22043859</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.32411733</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.01768169</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">-1046.87580703</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.02051423</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.32411733</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.34463155</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1046.87580703</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1046.87486282</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
