<?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="0.056064"
                        y3="3.036189"
                        z3="-1.774187"/>
                  <atom elementType="H"
                        id="a2"
                        x3="0.318062"
                        y3="3.659566"
                        z3="-1.031255"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.040891"
                        y3="3.568806"
                        z3="-3.13093"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.470793"
                        y3="3.919014"
                        z3="-3.556274"/>
                  <atom elementType="H"
                        id="a5"
                        x3="0.538184"
                        y3="4.48654"
                        z3="-3.17879"/>
                  <atom elementType="H"
                        id="a6"
                        x3="0.38077"
                        y3="2.840001"
                        z3="-3.825733"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.779792"
                        y3="5.034111"
                        z3="-3.857031"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.335225"
                        y3="1.787101"
                        z3="-1.491091"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.241583"
                        y3="1.330646"
                        z3="-0.037835"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-0.752891"
                        y3="1.005085"
                        z3="-2.337549"/>
                  <atom elementType="N"
                        id="a11"
                        x3="0.363104"
                        y3="0.008287"
                        z3="-0.017333"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.257727"
                        y3="1.237074"
                        z3="0.347721"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.327382"
                        y3="2.001863"
                        z3="0.60136"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.221141"
                        y3="-0.782964"
                        z3="-0.241502"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.659658"
                        y3="-0.17777"
                        z3="0.174549"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.190445"
                        y3="-1.622446"
                        z3="0.049905"/>
                  <atom elementType="O"
                        id="a17"
                        x3="2.479046"
                        y3="0.709074"
                        z3="0.41661"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.025489"
                        y3="-1.969913"
                        z3="-0.970081"/>
                  <atom elementType="O"
                        id="a19"
                        x3="-2.33622"
                        y3="2.899692"
                        z3="-3.580016"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.895222"
                        y3="2.067093"
                        z3="-3.337847"/>
                  <atom elementType="N"
                        id="a21"
                        x3="3.672467"
                        y3="-1.445517"
                        z3="0.242815"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.019177"
                        y3="-1.951012"
                        z3="1.055659"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.220082"
                        y3="-1.715713"
                        z3="-0.570555"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.742476"
                        y3="-0.400905"
                        z3="0.404297"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.626611"
                        y3="-2.622945"
                        z3="1.064186"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.784329"
                        y3="-2.231244"
                        z3="2.073298"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.203962"
                        y3="-3.549134"
                        z3="0.974927"/>
                  <atom elementType="C"
                        id="a28"
                        x3="0.157983"
                        y3="-2.899727"
                        z3="0.852743"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-0.29494"
                        y3="-3.522339"
                        z3="-0.312762"/>
                  <atom elementType="C"
                        id="a30"
                        x3="-0.778116"
                        y3="-2.51702"
                        z3="1.807334"/>
                  <atom elementType="C"
                        id="a31"
                        x3="-1.642488"
                        y3="-3.746974"
                        z3="-0.525636"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.41263"
                        y3="-3.852069"
                        z3="-1.068014"/>
                  <atom elementType="C"
                        id="a33"
                        x3="-2.133252"
                        y3="-2.742628"
                        z3="1.61238"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.450157"
                        y3="-2.038137"
                        z3="2.723988"/>
                  <atom elementType="C"
                        id="a35"
                        x3="-2.571012"
                        y3="-3.358435"
                        z3="0.441872"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.996927"
                        y3="-4.232386"
                        z3="-1.425876"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.847678"
                        y3="-2.448048"
                        z3="2.373631"/>
                  <atom elementType="O"
                        id="a38"
                        x3="-3.871956"
                        y3="-3.611603"
                        z3="0.183886"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.427089"
                        y3="-3.32969"
                        z3="0.915722"/>
               </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 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a30" 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_003_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">1692.3333613145 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">7.533e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.199 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">0.082 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.289 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_003_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">1707.6095768107 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">7.531e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.170 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">0.086 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.261 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="0.056064"
                                 y3="3.036189"
                                 z3="-1.774187">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a2"
                                 x3="0.318062"
                                 y3="3.659566"
                                 z3="-1.031255">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.040891"
                                 y3="3.568806"
                                 z3="-3.13093">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.470793"
                                 y3="3.919014"
                                 z3="-3.556274">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a5"
                                 x3="0.538184"
                                 y3="4.48654"
                                 z3="-3.17879">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="0.38077"
                                 y3="2.840001"
                                 z3="-3.825733">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.779792"
                                 y3="5.034111"
                                 z3="-3.857031">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.335225"
                                 y3="1.787101"
                                 z3="-1.491091">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.241583"
                                 y3="1.330646"
                                 z3="-0.037835">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.752891"
                                 y3="1.005085"
                                 z3="-2.337549">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="0.363104"
                                 y3="0.008287"
                                 z3="-0.017333">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.257727"
                                 y3="1.237074"
                                 z3="0.347721">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.327382"
                                 y3="2.001863"
                                 z3="0.60136">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.221141"
                                 y3="-0.782964"
                                 z3="-0.241502">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.659658"
                                 y3="-0.17777"
                                 z3="0.174549">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.190445"
                                 y3="-1.622446"
                                 z3="0.049905">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.479046"
                                 y3="0.709074"
                                 z3="0.41661">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.025489"
                                 y3="-1.969913"
                                 z3="-0.970081">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-2.33622"
                                 y3="2.899692"
                                 z3="-3.580016">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.895222"
                                 y3="2.067093"
                                 z3="-3.337847">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a21"
                                 x3="3.672467"
                                 y3="-1.445517"
                                 z3="0.242815">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.019177"
                                 y3="-1.951012"
                                 z3="1.055659">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.220082"
                                 y3="-1.715713"
                                 z3="-0.570555">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.742476"
                                 y3="-0.400905"
                                 z3="0.404297">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.626611"
                                 y3="-2.622945"
                                 z3="1.064186">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.784329"
                                 y3="-2.231244"
                                 z3="2.073298">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.203962"
                                 y3="-3.549134"
                                 z3="0.974927">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.157983"
                                 y3="-2.899727"
                                 z3="0.852743">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-0.29494"
                                 y3="-3.522339"
                                 z3="-0.312762">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-0.778116"
                                 y3="-2.51702"
                                 z3="1.807334">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-1.642488"
                                 y3="-3.746974"
                                 z3="-0.525636">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.41263"
                                 y3="-3.852069"
                                 z3="-1.068014">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-2.133252"
                                 y3="-2.742628"
                                 z3="1.61238">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.450157"
                                 y3="-2.038137"
                                 z3="2.723988">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="-2.571012"
                                 y3="-3.358435"
                                 z3="0.441872">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.996927"
                                 y3="-4.232386"
                                 z3="-1.425876">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.847678"
                                 y3="-2.448048"
                                 z3="2.373631">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a38"
                                 x3="-3.871956"
                                 y3="-3.611603"
                                 z3="0.183886">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.427089"
                                 y3="-3.32969"
                                 z3="0.915722">
                              <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 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a30" 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="-0.008468"
                              y3="3.069197"
                              z3="-1.765512"/>
                        <atom elementType="H"
                              id="a2"
                              x3="0.18581"
                              y3="3.685968"
                              z3="-0.995477"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.12793"
                              y3="3.650946"
                              z3="-3.099919"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.582379"
                              y3="3.868018"
                              z3="-3.538325"/>
                        <atom elementType="H"
                              id="a5"
                              x3="0.363283"
                              y3="4.619993"
                              z3="-3.097949"/>
                        <atom elementType="H"
                              id="a6"
                              x3="0.374701"
                              y3="2.994944"
                              z3="-3.813902"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-2.016009"
                              y3="4.95357"
                              z3="-3.789117"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.270942"
                              y3="1.778072"
                              z3="-1.523163"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.174005"
                              y3="1.312948"
                              z3="-0.071139"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-0.598869"
                              y3="0.977726"
                              z3="-2.392095"/>
                        <atom elementType="N"
                              id="a11"
                              x3="0.412193"
                              y3="-0.013684"
                              z3="-0.021823"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.191224"
                              y3="1.2427"
                              z3="0.317473"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.400125"
                              y3="1.990062"
                              z3="0.558053"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.177402"
                              y3="-0.800311"
                              z3="-0.247144"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.706712"
                              y3="-0.216343"
                              z3="0.167918"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.216354"
                              y3="-1.672108"
                              z3="0.067446"/>
                        <atom elementType="O"
                              id="a17"
                              x3="2.537767"
                              y3="0.662321"
                              z3="0.402535"/>
                        <atom elementType="H"
                              id="a18"
                              x3="2.04749"
                              y3="-2.036346"
                              z3="-0.945771"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-2.327676"
                              y3="2.758804"
                              z3="-3.626661"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-1.797482"
                              y3="1.971433"
                              z3="-3.413546"/>
                        <atom elementType="N"
                              id="a21"
                              x3="3.699932"
                              y3="-1.515258"
                              z3="0.26546"/>
                        <atom elementType="H"
                              id="a22"
                              x3="4.034571"
                              y3="-2.015806"
                              z3="1.086525"/>
                        <atom elementType="H"
                              id="a23"
                              x3="4.24837"
                              y3="-1.804114"
                              z3="-0.540764"/>
                        <atom elementType="H"
                              id="a24"
                              x3="3.784809"
                              y3="-0.469253"
                              z3="0.414361"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.62877"
                              y3="-2.648481"
                              z3="1.09431"/>
                        <atom elementType="H"
                              id="a26"
                              x3="1.790678"
                              y3="-2.249058"
                              z3="2.099725"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.184039"
                              y3="-3.58921"
                              z3="1.018757"/>
                        <atom elementType="C"
                              id="a28"
                              x3="0.155661"
                              y3="-2.894304"
                              z3="0.871191"/>
                        <atom elementType="C"
                              id="a29"
                              x3="-0.294117"
                              y3="-3.512182"
                              z3="-0.298286"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-0.785963"
                              y3="-2.485203"
                              z3="1.809163"/>
                        <atom elementType="C"
                              id="a31"
                              x3="-1.642991"
                              y3="-3.703615"
                              z3="-0.533472"/>
                        <atom elementType="H"
                              id="a32"
                              x3="0.417088"
                              y3="-3.862391"
                              z3="-1.040669"/>
                        <atom elementType="C"
                              id="a33"
                              x3="-2.143236"
                              y3="-2.677215"
                              z3="1.591761"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-0.462063"
                              y3="-2.008118"
                              z3="2.728086"/>
                        <atom elementType="C"
                              id="a35"
                              x3="-2.5773"
                              y3="-3.28615"
                              z3="0.416072"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-1.993929"
                              y3="-4.183976"
                              z3="-1.437796"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-2.862911"
                              y3="-2.360018"
                              z3="2.338845"/>
                        <atom elementType="O"
                              id="a38"
                              x3="-3.879983"
                              y3="-3.504504"
                              z3="0.134946"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-4.440655"
                              y3="-3.207532"
                              z3="0.856487"/>
                     </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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a30" 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="-0.046455"
                              y3="3.125442"
                              z3="-1.707147"/>
                        <atom elementType="H"
                              id="a2"
                              x3="0.021071"
                              y3="3.765383"
                              z3="-0.936111"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.16121"
                              y3="3.667873"
                              z3="-3.059254"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.595513"
                              y3="3.700412"
                              z3="-3.594553"/>
                        <atom elementType="H"
                              id="a5"
                              x3="0.195831"
                              y3="4.693681"
                              z3="-3.044847"/>
                        <atom elementType="H"
                              id="a6"
                              x3="0.467322"
                              y3="3.077549"
                              z3="-3.728697"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-2.130191"
                              y3="4.727959"
                              z3="-3.889037"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.179469"
                              y3="1.813482"
                              z3="-1.482986"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.15475"
                              y3="1.337941"
                              z3="-0.033008"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-0.347035"
                              y3="0.99482"
                              z3="-2.379991"/>
                        <atom elementType="N"
                              id="a11"
                              x3="0.427861"
                              y3="0.009586"
                              z3="-0.005294"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.18768"
                              y3="1.248306"
                              z3="0.309713"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.387105"
                              y3="1.99792"
                              z3="0.640771"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.156867"
                              y3="-0.763962"
                              z3="-0.282596"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.716748"
                              y3="-0.204965"
                              z3="0.204139"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.21369"
                              y3="-1.657602"
                              z3="0.048937"/>
                        <atom elementType="O"
                              id="a17"
                              x3="2.551513"
                              y3="0.655245"
                              z3="0.482162"/>
                        <atom elementType="H"
                              id="a18"
                              x3="2.049463"
                              y3="-1.973646"
                              z3="-0.981516"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-2.195108"
                              y3="2.512232"
                              z3="-3.72349"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-1.596993"
                              y3="1.793188"
                              z3="-3.455931"/>
                        <atom elementType="N"
                              id="a21"
                              x3="3.697333"
                              y3="-1.522025"
                              z3="0.257869"/>
                        <atom elementType="H"
                              id="a22"
                              x3="4.026314"
                              y3="-2.060883"
                              z3="1.056389"/>
                        <atom elementType="H"
                              id="a23"
                              x3="4.244035"
                              y3="-1.778941"
                              z3="-0.560552"/>
                        <atom elementType="H"
                              id="a24"
                              x3="3.791032"
                              y3="-0.48533"
                              z3="0.451934"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.619598"
                              y3="-2.668623"
                              z3="1.034468"/>
                        <atom elementType="H"
                              id="a26"
                              x3="1.791984"
                              y3="-2.309872"
                              z3="2.053369"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.168623"
                              y3="-3.608751"
                              z3="0.916462"/>
                        <atom elementType="C"
                              id="a28"
                              x3="0.141727"
                              y3="-2.893408"
                              z3="0.828351"/>
                        <atom elementType="C"
                              id="a29"
                              x3="-0.347581"
                              y3="-3.457108"
                              z3="-0.352033"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-0.768194"
                              y3="-2.509816"
                              z3="1.80752"/>
                        <atom elementType="C"
                              id="a31"
                              x3="-1.705828"
                              y3="-3.621532"
                              z3="-0.555167"/>
                        <atom elementType="H"
                              id="a32"
                              x3="0.337648"
                              y3="-3.786219"
                              z3="-1.127856"/>
                        <atom elementType="C"
                              id="a33"
                              x3="-2.132882"
                              y3="-2.676276"
                              z3="1.62289"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-0.41126"
                              y3="-2.074907"
                              z3="2.735216"/>
                        <atom elementType="C"
                              id="a35"
                              x3="-2.607573"
                              y3="-3.231771"
                              z3="0.436852"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-2.089395"
                              y3="-4.060638"
                              z3="-1.467177"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-2.826327"
                              y3="-2.381391"
                              z3="2.403261"/>
                        <atom elementType="O"
                              id="a38"
                              x3="-3.920796"
                              y3="-3.422729"
                              z3="0.18657"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-4.454971"
                              y3="-3.1491"
                              z3="0.936954"/>
                     </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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a30" 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="-0.072316"
                              y3="3.143583"
                              z3="-1.698661"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-0.01972"
                              y3="3.794441"
                              z3="-0.935545"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.190972"
                              y3="3.665667"
                              z3="-3.05807"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.623186"
                              y3="3.64011"
                              z3="-3.599252"/>
                        <atom elementType="H"
                              id="a5"
                              x3="0.134189"
                              y3="4.701991"
                              z3="-3.056053"/>
                        <atom elementType="H"
                              id="a6"
                              x3="0.459811"
                              y3="3.08455"
                              z3="-3.714175"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-2.19964"
                              y3="4.642489"
                              z3="-3.901449"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.135934"
                              y3="1.828864"
                              z3="-1.459753"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.101946"
                              y3="1.380341"
                              z3="-0.000545"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-0.260922"
                              y3="0.992514"
                              z3="-2.347279"/>
                        <atom elementType="N"
                              id="a11"
                              x3="0.443756"
                              y3="0.038366"
                              z3="0.055401"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.129566"
                              y3="1.334343"
                              z3="0.365928"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.472694"
                              y3="2.040677"
                              z3="0.645415"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.160699"
                              y3="-0.7264"
                              z3="-0.203389"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.738011"
                              y3="-0.195147"
                              z3="0.206088"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.208722"
                              y3="-1.656868"
                              z3="0.051502"/>
                        <atom elementType="O"
                              id="a17"
                              x3="2.596456"
                              y3="0.657244"
                              z3="0.432124"/>
                        <atom elementType="H"
                              id="a18"
                              x3="2.030567"
                              y3="-1.968307"
                              z3="-0.978141"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-2.174977"
                              y3="2.426954"
                              z3="-3.718133"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-1.547732"
                              y3="1.735422"
                              z3="-3.445654"/>
                        <atom elementType="N"
                              id="a21"
                              x3="3.696612"
                              y3="-1.545453"
                              z3="0.244653"/>
                        <atom elementType="H"
                              id="a22"
                              x3="4.018945"
                              y3="-2.058378"
                              z3="1.062825"/>
                        <atom elementType="H"
                              id="a23"
                              x3="4.231803"
                              y3="-1.848406"
                              z3="-0.565433"/>
                        <atom elementType="H"
                              id="a24"
                              x3="3.81382"
                              y3="-0.504106"
                              z3="0.398276"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.60588"
                              y3="-2.661904"
                              z3="1.037446"/>
                        <atom elementType="H"
                              id="a26"
                              x3="1.774577"
                              y3="-2.30231"
                              z3="2.056608"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.150864"
                              y3="-3.605115"
                              z3="0.924677"/>
                        <atom elementType="C"
                              id="a28"
                              x3="0.12837"
                              y3="-2.883627"
                              z3="0.82191"/>
                        <atom elementType="C"
                              id="a29"
                              x3="-0.354017"
                              y3="-3.432973"
                              z3="-0.368223"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-0.787211"
                              y3="-2.518434"
                              z3="1.802812"/>
                        <atom elementType="C"
                              id="a31"
                              x3="-1.710379"
                              y3="-3.600719"
                              z3="-0.579399"/>
                        <atom elementType="H"
                              id="a32"
                              x3="0.335457"
                              y3="-3.74838"
                              z3="-1.145925"/>
                        <atom elementType="C"
                              id="a33"
                              x3="-2.150561"
                              y3="-2.687876"
                              z3="1.609739"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-0.436225"
                              y3="-2.095041"
                              z3="2.73803"/>
                        <atom elementType="C"
                              id="a35"
                              x3="-2.617953"
                              y3="-3.228604"
                              z3="0.414081"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-2.087931"
                              y3="-4.02857"
                              z3="-1.499227"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-2.848593"
                              y3="-2.406338"
                              z3="2.390926"/>
                        <atom elementType="O"
                              id="a38"
                              x3="-3.929355"
                              y3="-3.420821"
                              z3="0.154934"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-4.467881"
                              y3="-3.162257"
                              z3="0.907517"/>
                     </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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a30" 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="-0.138748"
                              y3="3.152259"
                              z3="-1.678723"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-0.170215"
                              y3="3.771995"
                              z3="-0.887348"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.193314"
                              y3="3.737712"
                              z3="-3.015055"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.586907"
                              y3="3.650328"
                              z3="-3.650215"/>
                        <atom elementType="H"
                              id="a5"
                              x3="0.074722"
                              y3="4.788057"
                              z3="-2.944461"/>
                        <atom elementType="H"
                              id="a6"
                              x3="0.530673"
                              y3="3.223682"
                              z3="-3.650934"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-2.21837"
                              y3="4.621932"
                              z3="-3.944266"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.116817"
                              y3="1.82706"
                              z3="-1.478422"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.112511"
                              y3="1.366695"
                              z3="-0.018796"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-0.136831"
                              y3="1.005157"
                              z3="-2.387664"/>
                        <atom elementType="N"
                              id="a11"
                              x3="0.408731"
                              y3="0.019604"
                              z3="0.075306"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.143348"
                              y3="1.361934"
                              z3="0.340177"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.472489"
                              y3="2.031782"
                              z3="0.614409"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.199815"
                              y3="-0.74674"
                              z3="-0.16761"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.709135"
                              y3="-0.213576"
                              z3="0.187377"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.18773"
                              y3="-1.674807"
                              z3="0.039138"/>
                        <atom elementType="O"
                              id="a17"
                              x3="2.566383"
                              y3="0.648029"
                              z3="0.384214"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.98445"
                              y3="-2.003473"
                              z3="-0.980101"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-2.045128"
                              y3="2.407661"
                              z3="-3.855267"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-1.385378"
                              y3="1.750614"
                              z3="-3.574456"/>
                        <atom elementType="N"
                              id="a21"
                              x3="3.679526"
                              y3="-1.549802"
                              z3="0.195879"/>
                        <atom elementType="H"
                              id="a22"
                              x3="4.025138"
                              y3="-2.054034"
                              z3="1.010134"/>
                        <atom elementType="H"
                              id="a23"
                              x3="4.198973"
                              y3="-1.854831"
                              z3="-0.623417"/>
                        <atom elementType="H"
                              id="a24"
                              x3="3.791646"
                              y3="-0.505893"
                              z3="0.338744"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.611688"
                              y3="-2.67368"
                              z3="1.049599"/>
                        <atom elementType="H"
                              id="a26"
                              x3="1.802434"
                              y3="-2.308387"
                              z3="2.062842"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.151357"
                              y3="-3.619296"
                              z3="0.932239"/>
                        <atom elementType="C"
                              id="a28"
                              x3="0.130325"
                              y3="-2.89367"
                              z3="0.853271"/>
                        <atom elementType="C"
                              id="a29"
                              x3="-0.356603"
                              y3="-3.439456"
                              z3="-0.337011"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-0.781776"
                              y3="-2.533154"
                              z3="1.838876"/>
                        <atom elementType="C"
                              id="a31"
                              x3="-1.713091"
                              y3="-3.60675"
                              z3="-0.545936"/>
                        <atom elementType="H"
                              id="a32"
                              x3="0.330547"
                              y3="-3.751321"
                              z3="-1.118036"/>
                        <atom elementType="C"
                              id="a33"
                              x3="-2.146125"
                              y3="-2.702489"
                              z3="1.648164"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-0.429162"
                              y3="-2.111059"
                              z3="2.773898"/>
                        <atom elementType="C"
                              id="a35"
                              x3="-2.617519"
                              y3="-3.238528"
                              z3="0.451635"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-2.092194"
                              y3="-4.031598"
                              z3="-1.466551"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-2.842446"
                              y3="-2.423312"
                              z3="2.431674"/>
                        <atom elementType="O"
                              id="a38"
                              x3="-3.929681"
                              y3="-3.429299"
                              z3="0.193812"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-4.467146"
                              y3="-3.177826"
                              z3="0.949465"/>
                     </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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a30" 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="-0.202054"
                              y3="3.174022"
                              z3="-1.641295"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-0.344307"
                              y3="3.772441"
                              z3="-0.845553"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.196538"
                              y3="3.783134"
                              z3="-2.968062"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.521485"
                              y3="3.588997"
                              z3="-3.716254"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-0.026316"
                              y3="4.850455"
                              z3="-2.859603"/>
                        <atom elementType="H"
                              id="a6"
                              x3="0.618482"
                              y3="3.346168"
                              z3="-3.549049"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-2.215455"
                              y3="4.506372"
                              z3="-4.041799"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.068634"
                              y3="1.853125"
                              z3="-1.457681"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.132115"
                              y3="1.371944"
                              z3="-0.005268"/>
                        <atom elementType="O"
                              id="a10"
                              x3="0.057228"
                              y3="1.051467"
                              z3="-2.376353"/>
                        <atom elementType="N"
                              id="a11"
                              x3="0.379326"
                              y3="0.022984"
                              z3="0.098455"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.174449"
                              y3="1.371204"
                              z3="0.318035"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.43324"
                              y3="2.029335"
                              z3="0.653884"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.228487"
                              y3="-0.741268"
                              z3="-0.152172"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.682432"
                              y3="-0.209896"
                              z3="0.180378"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.161737"
                              y3="-1.66829"
                              z3="0.009953"/>
                        <atom elementType="O"
                              id="a17"
                              x3="2.540919"
                              y3="0.652753"
                              z3="0.366165"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.939078"
                              y3="-1.987357"
                              z3="-1.008232"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-1.845985"
                              y3="2.315121"
                              z3="-3.979575"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-1.153358"
                              y3="1.713759"
                              z3="-3.656785"/>
                        <atom elementType="N"
                              id="a21"
                              x3="3.655954"
                              y3="-1.540835"
                              z3="0.138495"/>
                        <atom elementType="H"
                              id="a22"
                              x3="4.019605"
                              y3="-2.054448"
                              z3="0.938887"/>
                        <atom elementType="H"
                              id="a23"
                              x3="4.159353"
                              y3="-1.833482"
                              z3="-0.695229"/>
                        <atom elementType="H"
                              id="a24"
                              x3="3.768376"
                              y3="-0.498307"
                              z3="0.291228"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.607675"
                              y3="-2.678681"
                              z3="1.02123"/>
                        <atom elementType="H"
                              id="a26"
                              x3="1.818527"
                              y3="-2.324309"
                              z3="2.03434"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.145513"
                              y3="-3.622461"
                              z3="0.88243"/>
                        <atom elementType="C"
                              id="a28"
                              x3="0.122944"
                              y3="-2.899193"
                              z3="0.851803"/>
                        <atom elementType="C"
                              id="a29"
                              x3="-0.386637"
                              y3="-3.428158"
                              z3="-0.336653"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-0.769933"
                              y3="-2.556081"
                              z3="1.86078"/>
                        <atom elementType="C"
                              id="a31"
                              x3="-1.746754"
                              y3="-3.595234"
                              z3="-0.521147"/>
                        <atom elementType="H"
                              id="a32"
                              x3="0.285206"
                              y3="-3.726982"
                              z3="-1.13586"/>
                        <atom elementType="C"
                              id="a33"
                              x3="-2.13752"
                              y3="-2.725732"
                              z3="1.694764"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-0.399684"
                              y3="-2.146978"
                              z3="2.794716"/>
                        <atom elementType="C"
                              id="a35"
                              x3="-2.631747"
                              y3="-3.244372"
                              z3="0.499853"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-2.143155"
                              y3="-4.00741"
                              z3="-1.440257"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-2.81858"
                              y3="-2.459976"
                              z3="2.496152"/>
                        <atom elementType="O"
                              id="a38"
                              x3="-3.94867"
                              y3="-3.433727"
                              z3="0.265229"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-4.470913"
                              y3="-3.198579"
                              z3="1.036634"/>
                     </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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a30" 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="-0.266284"
                              y3="3.187593"
                              z3="-1.60671"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-0.530908"
                              y3="3.762205"
                              z3="-0.82466"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.178116"
                              y3="3.815722"
                              z3="-2.922133"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.402149"
                              y3="3.525464"
                              z3="-3.799614"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-0.108304"
                              y3="4.891526"
                              z3="-2.789392"/>
                        <atom elementType="H"
                              id="a6"
                              x3="0.724233"
                              y3="3.456084"
                              z3="-3.421251"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-2.136356"
                              y3="4.387172"
                              z3="-4.183589"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.036028"
                              y3="1.881424"
                              z3="-1.417203"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.175384"
                              y3="1.383364"
                              z3="0.025152"/>
                        <atom elementType="O"
                              id="a10"
                              x3="0.242375"
                              y3="1.103981"
                              z3="-2.323092"/>
                        <atom elementType="N"
                              id="a11"
                              x3="0.330848"
                              y3="0.033419"
                              z3="0.134957"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.228377"
                              y3="1.382879"
                              z3="0.309056"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.367538"
                              y3="2.03368"
                              z3="0.710154"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.275908"
                              y3="-0.729955"
                              z3="-0.120905"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.63755"
                              y3="-0.194252"
                              z3="0.176634"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.121097"
                              y3="-1.645981"
                              z3="-0.031507"/>
                        <atom elementType="O"
                              id="a17"
                              x3="2.494663"
                              y3="0.671716"
                              z3="0.350366"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.871462"
                              y3="-1.94701"
                              z3="-1.04889"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-1.590582"
                              y3="2.233175"
                              z3="-4.103762"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.885444"
                              y3="1.686436"
                              z3="-3.717575"/>
                        <atom elementType="N"
                              id="a21"
                              x3="3.617403"
                              y3="-1.510489"
                              z3="0.05618"/>
                        <atom elementType="H"
                              id="a22"
                              x3="4.008329"
                              y3="-2.037685"
                              z3="0.834531"/>
                        <atom elementType="H"
                              id="a23"
                              x3="4.097349"
                              y3="-1.781942"
                              z3="-0.798315"/>
                        <atom elementType="H"
                              id="a24"
                              x3="3.727843"
                              y3="-0.470303"
                              z3="0.225551"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.601992"
                              y3="-2.677974"
                              z3="0.976143"/>
                        <atom elementType="H"
                              id="a26"
                              x3="1.839374"
                              y3="-2.340967"
                              z3="1.989274"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.141029"
                              y3="-3.615668"
                              z3="0.80457"/>
                        <atom elementType="C"
                              id="a28"
                              x3="0.11454"
                              y3="-2.906158"
                              z3="0.844152"/>
                        <atom elementType="C"
                              id="a29"
                              x3="-0.42433"
                              y3="-3.417676"
                              z3="-0.339116"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-0.75206"
                              y3="-2.588937"
                              z3="1.883886"/>
                        <atom elementType="C"
                              id="a31"
                              x3="-1.787785"
                              y3="-3.592887"
                              z3="-0.488302"/>
                        <atom elementType="H"
                              id="a32"
                              x3="0.226876"
                              y3="-3.696991"
                              z3="-1.162116"/>
                        <atom elementType="C"
                              id="a33"
                              x3="-2.122436"
                              y3="-2.767222"
                              z3="1.75339"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-0.358769"
                              y3="-2.193717"
                              z3="2.814335"/>
                        <atom elementType="C"
                              id="a35"
                              x3="-2.646142"
                              y3="-3.268361"
                              z3="0.563705"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-2.206742"
                              y3="-3.99236"
                              z3="-1.403037"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-2.782565"
                              y3="-2.521841"
                              z3="2.578438"/>
                        <atom elementType="O"
                              id="a38"
                              x3="-3.967819"
                              y3="-3.464896"
                              z3="0.363049"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-4.469192"
                              y3="-3.251043"
                              z3="1.154233"/>
                     </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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a30" 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="-0.326918"
                              y3="3.189747"
                              z3="-1.577617"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-0.71227"
                              y3="3.739414"
                              z3="-0.828477"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.180691"
                              y3="3.819686"
                              z3="-2.887973"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.293261"
                              y3="3.41464"
                              z3="-3.862841"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-0.225164"
                              y3="4.897601"
                              z3="-2.761555"/>
                        <atom elementType="H"
                              id="a6"
                              x3="0.791861"
                              y3="3.546294"
                              z3="-3.302423"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-2.070705"
                              y3="4.203531"
                              z3="-4.312191"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.001475"
                              y3="1.909488"
                              z3="-1.358012"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.201202"
                              y3="1.404673"
                              z3="0.076076"/>
                        <atom elementType="O"
                              id="a10"
                              x3="0.420404"
                              y3="1.158933"
                              z3="-2.230902"/>
                        <atom elementType="N"
                              id="a11"
                              x3="0.297865"
                              y3="0.052742"
                              z3="0.188581"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.261833"
                              y3="1.406745"
                              z3="0.327182"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.324001"
                              y3="2.052447"
                              z3="0.777404"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.313817"
                              y3="-0.708216"
                              z3="-0.063737"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.607221"
                              y3="-0.173968"
                              z3="0.188291"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.085677"
                              y3="-1.618407"
                              z3="-0.069938"/>
                        <atom elementType="O"
                              id="a17"
                              x3="2.466136"
                              y3="0.689484"
                              z3="0.356847"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.808387"
                              y3="-1.888896"
                              z3="-1.088751"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-1.333911"
                              y3="2.11036"
                              z3="-4.171421"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.617895"
                              y3="1.632354"
                              z3="-3.719735"/>
                        <atom elementType="N"
                              id="a21"
                              x3="3.583485"
                              y3="-1.482334"
                              z3="-0.021797"/>
                        <atom elementType="H"
                              id="a22"
                              x3="3.998508"
                              y3="-2.029638"
                              z3="0.729638"/>
                        <atom elementType="H"
                              id="a23"
                              x3="4.037507"
                              y3="-1.728554"
                              z3="-0.897853"/>
                        <atom elementType="H"
                              id="a24"
                              x3="3.697316"
                              y3="-0.446714"
                              z3="0.171075"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.594412"
                              y3="-2.678162"
                              z3="0.922076"/>
                        <atom elementType="H"
                              id="a26"
                              x3="1.857149"
                              y3="-2.368754"
                              z3="1.937696"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.130122"
                              y3="-3.609675"
                              z3="0.711175"/>
                        <atom elementType="C"
                              id="a28"
                              x3="0.104276"
                              y3="-2.905853"
                              z3="0.822079"/>
                        <atom elementType="C"
                              id="a29"
                              x3="-0.464417"
                              y3="-3.388249"
                              z3="-0.359545"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-0.735559"
                              y3="-2.617135"
                              z3="1.891649"/>
                        <atom elementType="C"
                              id="a31"
                              x3="-1.831039"
                              y3="-3.562993"
                              z3="-0.477488"/>
                        <atom elementType="H"
                              id="a32"
                              x3="0.165734"
                              y3="-3.645441"
                              z3="-1.205847"/>
                        <atom elementType="C"
                              id="a33"
                              x3="-2.108554"
                              y3="-2.795279"
                              z3="1.792395"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-0.31869"
                              y3="-2.244835"
                              z3="2.821265"/>
                        <atom elementType="C"
                              id="a35"
                              x3="-2.662143"
                              y3="-3.267427"
                              z3="0.604525"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-2.273244"
                              y3="-3.940616"
                              z3="-1.39059"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-2.747296"
                              y3="-2.572442"
                              z3="2.640361"/>
                        <atom elementType="O"
                              id="a38"
                              x3="-3.988339"
                              y3="-3.462225"
                              z3="0.433639"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-4.468817"
                              y3="-3.270803"
                              z3="1.243324"/>
                     </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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a30" 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="-0.376624"
                              y3="3.196568"
                              z3="-1.575632"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-0.859306"
                              y3="3.698074"
                              z3="-0.849448"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.142978"
                              y3="3.881062"
                              z3="-2.842917"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.115766"
                              y3="3.443327"
                              z3="-3.945173"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-0.266097"
                              y3="4.949331"
                              z3="-2.68935"/>
                        <atom elementType="H"
                              id="a6"
                              x3="0.881828"
                              y3="3.679823"
                              z3="-3.162969"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-1.884203"
                              y3="4.198234"
                              z3="-4.463547"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.026375"
                              y3="1.938605"
                              z3="-1.34951"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.269958"
                              y3="1.398158"
                              z3="0.056653"/>
                        <atom elementType="O"
                              id="a10"
                              x3="0.574063"
                              y3="1.242139"
                              z3="-2.196672"/>
                        <atom elementType="N"
                              id="a11"
                              x3="0.221303"
                              y3="0.047106"
                              z3="0.193938"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.344905"
                              y3="1.399724"
                              z3="0.240322"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.202986"
                              y3="2.039513"
                              z3="0.80081"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.387011"
                              y3="-0.718775"
                              z3="-0.048717"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.53323"
                              y3="-0.167021"
                              z3="0.155869"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.026728"
                              y3="-1.603069"
                              z3="-0.116954"/>
                        <atom elementType="O"
                              id="a17"
                              x3="2.38333"
                              y3="0.708842"
                              z3="0.304329"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.72155"
                              y3="-1.879694"
                              z3="-1.126118"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-1.038618"
                              y3="2.149267"
                              z3="-4.288787"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.349179"
                              y3="1.702318"
                              z3="-3.768575"/>
                        <atom elementType="N"
                              id="a21"
                              x3="3.523454"
                              y3="-1.442893"
                              z3="-0.115629"/>
                        <atom elementType="H"
                              id="a22"
                              x3="3.970461"
                              y3="-1.9850"
                              z3="0.621102"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.953896"
                              y3="-1.680389"
                              z3="-1.005894"/>
                        <atom elementType="H"
                              id="a24"
                              x3="3.626908"
                              y3="-0.406335"
                              z3="0.076566"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.585862"
                              y3="-2.67065"
                              z3="0.890066"/>
                        <atom elementType="H"
                              id="a26"
                              x3="1.874815"
                              y3="-2.35615"
                              z3="1.896964"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.129859"
                              y3="-3.593602"
                              z3="0.663143"/>
                        <atom elementType="C"
                              id="a28"
                              x3="0.09734"
                              y3="-2.923113"
                              z3="0.836141"/>
                        <atom elementType="C"
                              id="a29"
                              x3="-0.498809"
                              y3="-3.411495"
                              z3="-0.329235"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-0.71343"
                              y3="-2.656199"
                              z3="1.933323"/>
                        <atom elementType="C"
                              id="a31"
                              x3="-1.864725"
                              y3="-3.613868"
                              z3="-0.404602"/>
                        <atom elementType="H"
                              id="a32"
                              x3="0.10925"
                              y3="-3.651981"
                              z3="-1.196294"/>
                        <atom elementType="C"
                              id="a33"
                              x3="-2.08498"
                              y3="-2.86238"
                              z3="1.87699"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-0.275003"
                              y3="-2.279137"
                              z3="2.850988"/>
                        <atom elementType="C"
                              id="a35"
                              x3="-2.666544"
                              y3="-3.341105"
                              z3="0.705155"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-2.327529"
                              y3="-3.997149"
                              z3="-1.305059"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-2.700779"
                              y3="-2.656309"
                              z3="2.745918"/>
                        <atom elementType="O"
                              id="a38"
                              x3="-3.99342"
                              y3="-3.56309"
                              z3="0.576012"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-4.450554"
                              y3="-3.391164"
                              z3="1.40338"/>
                     </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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a30" 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="-0.397585"
                              y3="3.180655"
                              z3="-1.57432"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-0.917433"
                              y3="3.698087"
                              z3="-0.886492"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.173852"
                              y3="3.795978"
                              z3="-2.877685"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.120868"
                              y3="3.283087"
                              z3="-3.970453"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-0.332066"
                              y3="4.867126"
                              z3="-2.785055"/>
                        <atom elementType="H"
                              id="a6"
                              x3="0.860661"
                              y3="3.609637"
                              z3="-3.174748"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-1.893372"
                              y3="3.998875"
                              z3="-4.536063"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.016105"
                              y3="1.937513"
                              z3="-1.288479"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.212325"
                              y3="1.4677"
                              z3="0.158738"/>
                        <atom elementType="O"
                              id="a10"
                              x3="0.562507"
                              y3="1.207797"
                              z3="-2.110017"/>
                        <atom elementType="N"
                              id="a11"
                              x3="0.246799"
                              y3="0.103615"
                              z3="0.306561"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.276677"
                              y3="1.517105"
                              z3="0.394253"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.327481"
                              y3="2.116733"
                              z3="0.848574"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.389392"
                              y3="-0.646504"
                              z3="0.084132"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.56097"
                              y3="-0.133863"
                              z3="0.256138"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.026672"
                              y3="-1.556274"
                              z3="-0.11139"/>
                        <atom elementType="O"
                              id="a17"
                              x3="2.427306"
                              y3="0.70874"
                              z3="0.466129"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.711342"
                              y3="-1.752367"
                              z3="-1.136538"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-1.008572"
                              y3="1.978977"
                              z3="-4.2572"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.330316"
                              y3="1.570628"
                              z3="-3.691301"/>
                        <atom elementType="N"
                              id="a21"
                              x3="3.525709"
                              y3="-1.419377"
                              z3="-0.114216"/>
                        <atom elementType="H"
                              id="a22"
                              x3="3.971936"
                              y3="-2.012227"
                              z3="0.582565"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.943299"
                              y3="-1.605685"
                              z3="-1.022501"/>
                        <atom elementType="H"
                              id="a24"
                              x3="3.643489"
                              y3="-0.397879"
                              z3="0.141365"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.579558"
                              y3="-2.681979"
                              z3="0.824831"/>
                        <atom elementType="H"
                              id="a26"
                              x3="1.881063"
                              y3="-2.437937"
                              z3="1.847509"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.110786"
                              y3="-3.594185"
                              z3="0.533706"/>
                        <atom elementType="C"
                              id="a28"
                              x3="0.087757"
                              y3="-2.91103"
                              z3="0.774507"/>
                        <atom elementType="C"
                              id="a29"
                              x3="-0.5298"
                              y3="-3.332213"
                              z3="-0.405388"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-0.704514"
                              y3="-2.691328"
                              z3="1.895923"/>
                        <atom elementType="C"
                              id="a31"
                              x3="-1.898439"
                              y3="-3.519962"
                              z3="-0.46928"/>
                        <atom elementType="H"
                              id="a32"
                              x3="0.064364"
                              y3="-3.533056"
                              z3="-1.29197"/>
                        <atom elementType="C"
                              id="a33"
                              x3="-2.07827"
                              y3="-2.883409"
                              z3="1.850674"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-0.24822"
                              y3="-2.366442"
                              z3="2.824846"/>
                        <atom elementType="C"
                              id="a35"
                              x3="-2.68097"
                              y3="-3.298727"
                              z3="0.665352"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-2.378401"
                              y3="-3.853309"
                              z3="-1.380544"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-2.6790"
                              y3="-2.717228"
                              z3="2.738492"/>
                        <atom elementType="O"
                              id="a38"
                              x3="-4.011043"
                              y3="-3.506512"
                              z3="0.547204"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-4.453871"
                              y3="-3.369235"
                              z3="1.388725"/>
                     </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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a30" 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="-0.409173"
                              y3="3.178992"
                              z3="-1.567076"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-0.931445"
                              y3="3.680396"
                              z3="-0.868799"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.190878"
                              y3="3.825888"
                              z3="-2.858543"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.14192"
                              y3="3.314696"
                              z3="-3.947831"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-0.360414"
                              y3="4.892848"
                              z3="-2.744892"/>
                        <atom elementType="H"
                              id="a6"
                              x3="0.843705"
                              y3="3.657654"
                              z3="-3.164957"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-1.92612"
                              y3="4.027943"
                              z3="-4.499873"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.02803"
                              y3="1.941519"
                              z3="-1.301435"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.231111"
                              y3="1.43105"
                              z3="0.122784"/>
                        <atom elementType="O"
                              id="a10"
                              x3="0.60239"
                              y3="1.236827"
                              z3="-2.125176"/>
                        <atom elementType="N"
                              id="a11"
                              x3="0.255461"
                              y3="0.075335"
                              z3="0.245865"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.299739"
                              y3="1.444837"
                              z3="0.337055"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.275555"
                              y3="2.075109"
                              z3="0.841613"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.364673"
                              y3="-0.68411"
                              z3="0.01002"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.567683"
                              y3="-0.154198"
                              z3="0.218765"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.040898"
                              y3="-1.584065"
                              z3="-0.113113"/>
                        <atom elementType="O"
                              id="a17"
                              x3="2.428174"
                              y3="0.698948"
                              z3="0.418462"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.729168"
                              y3="-1.812146"
                              z3="-1.132269"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-1.029366"
                              y3="2.010112"
                              z3="-4.237119"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.327974"
                              y3="1.604489"
                              z3="-3.699391"/>
                        <atom elementType="N"
                              id="a21"
                              x3="3.539045"
                              y3="-1.4436"
                              z3="-0.109953"/>
                        <atom elementType="H"
                              id="a22"
                              x3="3.983766"
                              y3="-2.033252"
                              z3="0.590586"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.960753"
                              y3="-1.632224"
                              z3="-1.015975"/>
                        <atom elementType="H"
                              id="a24"
                              x3="3.655883"
                              y3="-0.42068"
                              z3="0.139778"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.587119"
                              y3="-2.683455"
                              z3="0.852721"/>
                        <atom elementType="H"
                              id="a26"
                              x3="1.883945"
                              y3="-2.412932"
                              z3="1.870036"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.116697"
                              y3="-3.604499"
                              z3="0.587637"/>
                        <atom elementType="C"
                              id="a28"
                              x3="0.094723"
                              y3="-2.910593"
                              z3="0.795802"/>
                        <atom elementType="C"
                              id="a29"
                              x3="-0.512786"
                              y3="-3.358069"
                              z3="-0.380182"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-0.70863"
                              y3="-2.658372"
                              z3="1.90209"/>
                        <atom elementType="C"
                              id="a31"
                              x3="-1.881979"
                              y3="-3.536164"
                              z3="-0.455993"/>
                        <atom elementType="H"
                              id="a32"
                              x3="0.089155"
                              y3="-3.58553"
                              z3="-1.255038"/>
                        <atom elementType="C"
                              id="a33"
                              x3="-2.083582"
                              y3="-2.84024"
                              z3="1.844914"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-0.261069"
                              y3="-2.31308"
                              z3="2.827867"/>
                        <atom elementType="C"
                              id="a35"
                              x3="-2.676019"
                              y3="-3.27919"
                              z3="0.663112"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-2.354056"
                              y3="-3.888301"
                              z3="-1.364329"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-2.693378"
                              y3="-2.646706"
                              z3="2.720924"/>
                        <atom elementType="O"
                              id="a38"
                              x3="-4.006575"
                              y3="-3.476643"
                              z3="0.532883"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-4.458444"
                              y3="-3.31707"
                              z3="1.365614"/>
                     </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 a13" order="S"/>
                        <bond atomRefs2="a9 a12" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a30" 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="-0.461398"
                              y3="3.153759"
                              z3="-1.558685"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.004586"
                              y3="3.634431"
                              z3="-0.86182"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.304223"
                              y3="3.787549"
                              z3="-2.865271"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.239463"
                              y3="3.194533"
                              z3="-3.926693"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-0.537793"
                              y3="4.844051"
                              z3="-2.768834"/>
                        <atom elementType="H"
                              id="a6"
                              x3="0.733755"
                              y3="3.676934"
                              z3="-3.186142"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-2.084466"
                              y3="3.841169"
                              z3="-4.471075"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.056843"
                              y3="1.951255"
                              z3="-1.276808"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.139632"
                              y3="1.459051"
                              z3="0.163278"/>
                        <atom elementType="O"
                              id="a10"
                              x3="0.657612"
                              y3="1.265672"
                              z3="-2.097698"/>
                        <atom elementType="N"
                              id="a11"
                              x3="0.32229"
                              y3="0.094518"
                              z3="0.277708"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.192167"
                              y3="1.504862"
                              z3="0.442752"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.427011"
                              y3="2.094973"
                              z3="0.843506"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.308603"
                              y3="-0.649727"
                              z3="0.022389"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.629568"
                              y3="-0.159592"
                              z3="0.252879"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.075634"
                              y3="-1.595674"
                              z3="-0.092638"/>
                        <atom elementType="O"
                              id="a17"
                              x3="2.507289"
                              y3="0.672405"
                              z3="0.467431"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.773518"
                              y3="-1.802346"
                              z3="-1.119266"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-1.039964"
                              y3="1.896858"
                              z3="-4.20005"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.305003"
                              y3="1.549528"
                              z3="-3.665944"/>
                        <atom elementType="N"
                              id="a21"
                              x3="3.57626"
                              y3="-1.488475"
                              z3="-0.067083"/>
                        <atom elementType="H"
                              id="a22"
                              x3="3.997424"
                              y3="-2.092382"
                              z3="0.635881"/>
                        <atom elementType="H"
                              id="a23"
                              x3="4.007244"
                              y3="-1.680575"
                              z3="-0.967956"/>
                        <atom elementType="H"
                              id="a24"
                              x3="3.711176"
                              y3="-0.469695"
                              z3="0.192095"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.584743"
                              y3="-2.70002"
                              z3="0.84918"/>
                        <atom elementType="H"
                              id="a26"
                              x3="1.874623"
                              y3="-2.452944"
                              z3="1.874436"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.096986"
                              y3="-3.628337"
                              z3="0.575431"/>
                        <atom elementType="C"
                              id="a28"
                              x3="0.088454"
                              y3="-2.893003"
                              z3="0.770467"/>
                        <atom elementType="C"
                              id="a29"
                              x3="-0.515111"
                              y3="-3.300773"
                              z3="-0.421907"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-0.722009"
                              y3="-2.647398"
                              z3="1.873049"/>
                        <atom elementType="C"
                              id="a31"
                              x3="-1.886999"
                              y3="-3.445983"
                              z3="-0.517121"/>
                        <atom elementType="H"
                              id="a32"
                              x3="0.091576"
                              y3="-3.522309"
                              z3="-1.294985"/>
                        <atom elementType="C"
                              id="a33"
                              x3="-2.099886"
                              y3="-2.797072"
                              z3="1.796453"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-0.277846"
                              y3="-2.332396"
                              z3="2.811166"/>
                        <atom elementType="C"
                              id="a35"
                              x3="-2.688168"
                              y3="-3.196012"
                              z3="0.598482"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-2.356089"
                              y3="-3.766768"
                              z3="-1.438522"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-2.715423"
                              y3="-2.609242"
                              z3="2.669688"/>
                        <atom elementType="O"
                              id="a38"
                              x3="-4.021225"
                              y3="-3.360037"
                              z3="0.448873"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-4.479128"
                              y3="-3.209266"
                              z3="1.279938"/>
                     </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 a13" order="S"/>
                        <bond atomRefs2="a9 a12" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a30" 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="-0.474725"
                              y3="3.145516"
                              z3="-1.559149"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.028841"
                              y3="3.621546"
                              z3="-0.867737"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.314262"
                              y3="3.778326"
                              z3="-2.865943"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.228166"
                              y3="3.168622"
                              z3="-3.936712"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-0.565232"
                              y3="4.831273"
                              z3="-2.774545"/>
                        <atom elementType="H"
                              id="a6"
                              x3="0.728631"
                              y3="3.683442"
                              z3="-3.17586"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-2.074045"
                              y3="3.8020"
                              z3="-4.495146"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.057827"
                              y3="1.951452"
                              z3="-1.2687"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.139119"
                              y3="1.462047"
                              z3="0.172241"/>
                        <atom elementType="O"
                              id="a10"
                              x3="0.673116"
                              y3="1.270586"
                              z3="-2.083012"/>
                        <atom elementType="N"
                              id="a11"
                              x3="0.321007"
                              y3="0.096697"
                              z3="0.287171"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.191067"
                              y3="1.510266"
                              z3="0.453528"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.430553"
                              y3="2.097407"
                              z3="0.850456"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.308483"
                              y3="-0.645493"
                              z3="0.022302"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.628508"
                              y3="-0.158051"
                              z3="0.264301"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.074755"
                              y3="-1.590874"
                              z3="-0.094407"/>
                        <atom elementType="O"
                              id="a17"
                              x3="2.506074"
                              y3="0.671285"
                              z3="0.489014"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.772166"
                              y3="-1.787786"
                              z3="-1.122799"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-1.007886"
                              y3="1.872852"
                              z3="-4.202303"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.275235"
                              y3="1.537525"
                              z3="-3.657256"/>
                        <atom elementType="N"
                              id="a21"
                              x3="3.575409"
                              y3="-1.483733"
                              z3="-0.068726"/>
                        <atom elementType="H"
                              id="a22"
                              x3="3.997362"
                              y3="-2.096251"
                              z3="0.626261"/>
                        <atom elementType="H"
                              id="a23"
                              x3="4.005574"
                              y3="-1.664429"
                              z3="-0.972358"/>
                        <atom elementType="H"
                              id="a24"
                              x3="3.710442"
                              y3="-0.468228"
                              z3="0.202651"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.584997"
                              y3="-2.704198"
                              z3="0.837261"/>
                        <atom elementType="H"
                              id="a26"
                              x3="1.879814"
                              y3="-2.468955"
                              z3="1.863902"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.093796"
                              y3="-3.630714"
                              z3="0.551239"/>
                        <atom elementType="C"
                              id="a28"
                              x3="0.08786"
                              y3="-2.892098"
                              z3="0.763255"/>
                        <atom elementType="C"
                              id="a29"
                              x3="-0.523068"
                              y3="-3.281169"
                              z3="-0.431609"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-0.716183"
                              y3="-2.659113"
                              z3="1.873203"/>
                        <atom elementType="C"
                              id="a31"
                              x3="-1.896006"
                              y3="-3.420018"
                              z3="-0.521927"/>
                        <atom elementType="H"
                              id="a32"
                              x3="0.078346"
                              y3="-3.49267"
                              z3="-1.310799"/>
                        <atom elementType="C"
                              id="a33"
                              x3="-2.094889"
                              y3="-2.803072"
                              z3="1.801599"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-0.266235"
                              y3="-2.358651"
                              z3="2.813319"/>
                        <atom elementType="C"
                              id="a35"
                              x3="-2.690638"
                              y3="-3.182889"
                              z3="0.601132"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-2.370846"
                              y3="-3.726243"
                              z3="-1.445341"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-2.705338"
                              y3="-2.625273"
                              z3="2.680487"/>
                        <atom elementType="O"
                              id="a38"
                              x3="-4.025047"
                              y3="-3.33994"
                              z3="0.456037"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-4.478105"
                              y3="-3.199472"
                              z3="1.291555"/>
                     </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 a13" order="S"/>
                        <bond atomRefs2="a9 a12" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a30" 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="-0.476352"
                              y3="3.147901"
                              z3="-1.561943"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.03487"
                              y3="3.62097"
                              z3="-0.87206"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.303357"
                              y3="3.788723"
                              z3="-2.863244"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.207023"
                              y3="3.186691"
                              z3="-3.946946"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-0.554615"
                              y3="4.841217"
                              z3="-2.767553"/>
                        <atom elementType="H"
                              id="a6"
                              x3="0.742385"
                              y3="3.695224"
                              z3="-3.163897"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-2.046015"
                              y3="3.824766"
                              z3="-4.510428"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.053324"
                              y3="1.952044"
                              z3="-1.273651"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.15433"
                              y3="1.455255"
                              z3="0.16319"/>
                        <atom elementType="O"
                              id="a10"
                              x3="0.67453"
                              y3="1.275061"
                              z3="-2.086708"/>
                        <atom elementType="N"
                              id="a11"
                              x3="0.309135"
                              y3="0.090815"
                              z3="0.275745"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.208595"
                              y3="1.499477"
                              z3="0.43634"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.407752"
                              y3="2.089285"
                              z3="0.849014"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.317516"
                              y3="-0.652927"
                              z3="0.008599"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.617374"
                              y3="-0.1604"
                              z3="0.259902"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.069353"
                              y3="-1.59144"
                              z3="-0.098691"/>
                        <atom elementType="O"
                              id="a17"
                              x3="2.491464"
                              y3="0.67094"
                              z3="0.490682"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.766043"
                              y3="-1.791518"
                              z3="-1.126209"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-0.985655"
                              y3="1.892352"
                              z3="-4.218157"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.259177"
                              y3="1.552639"
                              z3="-3.667567"/>
                        <atom elementType="N"
                              id="a21"
                              x3="3.569557"
                              y3="-1.477812"
                              z3="-0.07489"/>
                        <atom elementType="H"
                              id="a22"
                              x3="3.995728"
                              y3="-2.093716"
                              z3="0.614479"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.998684"
                              y3="-1.649441"
                              z3="-0.980808"/>
                        <atom elementType="H"
                              id="a24"
                              x3="3.700677"
                              y3="-0.463648"
                              z3="0.203201"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.586048"
                              y3="-2.705135"
                              z3="0.835963"/>
                        <atom elementType="H"
                              id="a26"
                              x3="1.884154"
                              y3="-2.467963"
                              z3="1.861215"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.09615"
                              y3="-3.630643"
                              z3="0.549009"/>
                        <atom elementType="C"
                              id="a28"
                              x3="0.089126"
                              y3="-2.896448"
                              z3="0.767832"/>
                        <atom elementType="C"
                              id="a29"
                              x3="-0.52537"
                              y3="-3.288283"
                              z3="-0.42428"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-0.711265"
                              y3="-2.663481"
                              z3="1.880384"/>
                        <atom elementType="C"
                              id="a31"
                              x3="-1.898413"
                              y3="-3.429749"
                              z3="-0.509422"/>
                        <atom elementType="H"
                              id="a32"
                              x3="0.073311"
                              y3="-3.5000"
                              z3="-1.30529"/>
                        <atom elementType="C"
                              id="a33"
                              x3="-2.089915"
                              y3="-2.810277"
                              z3="1.814056"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-0.258462"
                              y3="-2.360882"
                              z3="2.818443"/>
                        <atom elementType="C"
                              id="a35"
                              x3="-2.689349"
                              y3="-3.192697"
                              z3="0.616258"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-2.376039"
                              y3="-3.738248"
                              z3="-1.430644"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-2.697487"
                              y3="-2.632526"
                              z3="2.694946"/>
                        <atom elementType="O"
                              id="a38"
                              x3="-4.024002"
                              y3="-3.352463"
                              z3="0.476305"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-4.474166"
                              y3="-3.212137"
                              z3="1.313412"/>
                     </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 a13" order="S"/>
                        <bond atomRefs2="a9 a12" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a30" 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="-0.474659"
                              y3="3.149095"
                              z3="-1.561559"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.032266"
                              y3="3.622327"
                              z3="-0.871048"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.301993"
                              y3="3.790407"
                              z3="-2.862634"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.208363"
                              y3="3.190635"
                              z3="-3.945261"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-0.551202"
                              y3="4.843307"
                              z3="-2.766027"/>
                        <atom elementType="H"
                              id="a6"
                              x3="0.743186"
                              y3="3.695095"
                              z3="-3.16463"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-2.047804"
                              y3="3.830262"
                              z3="-4.506303"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.053496"
                              y3="1.952222"
                              z3="-1.274568"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.154361"
                              y3="1.454828"
                              z3="0.162047"/>
                        <atom elementType="O"
                              id="a10"
                              x3="0.673316"
                              y3="1.27498"
                              z3="-2.088406"/>
                        <atom elementType="N"
                              id="a11"
                              x3="0.309499"
                              y3="0.090567"
                              z3="0.274521"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.208814"
                              y3="1.498401"
                              z3="0.434552"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.406953"
                              y3="2.089037"
                              z3="0.848332"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.317557"
                              y3="-0.65356"
                              z3="0.009442"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.617712"
                              y3="-0.160545"
                              z3="0.257628"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.069393"
                              y3="-1.592227"
                              z3="-0.098724"/>
                        <atom elementType="O"
                              id="a17"
                              x3="2.491982"
                              y3="0.671246"
                              z3="0.486139"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.765957"
                              y3="-1.793918"
                              z3="-1.125896"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-0.989055"
                              y3="1.896284"
                              z3="-4.218266"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.262082"
                              y3="1.555049"
                              z3="-3.669327"/>
                        <atom elementType="N"
                              id="a21"
                              x3="3.569599"
                              y3="-1.478748"
                              z3="-0.075218"/>
                        <atom elementType="H"
                              id="a22"
                              x3="3.995683"
                              y3="-2.092978"
                              z3="0.615696"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.998715"
                              y3="-1.652706"
                              z3="-0.980692"/>
                        <atom elementType="H"
                              id="a24"
                              x3="3.70076"
                              y3="-0.463879"
                              z3="0.200419"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.585865"
                              y3="-2.704318"
                              z3="0.837754"/>
                        <atom elementType="H"
                              id="a26"
                              x3="1.883153"
                              y3="-2.46505"
                              z3="1.862754"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.09653"
                              y3="-3.630171"
                              z3="0.552936"/>
                        <atom elementType="C"
                              id="a28"
                              x3="0.089082"
                              y3="-2.896536"
                              z3="0.76891"/>
                        <atom elementType="C"
                              id="a29"
                              x3="-0.524191"
                              y3="-3.292207"
                              z3="-0.422566"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-0.712391"
                              y3="-2.660823"
                              z3="1.880121"/>
                        <atom elementType="C"
                              id="a31"
                              x3="-1.897059"
                              y3="-3.434831"
                              z3="-0.508419"/>
                        <atom elementType="H"
                              id="a32"
                              x3="0.075365"
                              y3="-3.506103"
                              z3="-1.302455"/>
                        <atom elementType="C"
                              id="a33"
                              x3="-2.090908"
                              y3="-2.808657"
                              z3="1.813067"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-0.260555"
                              y3="-2.355204"
                              z3="2.81767"/>
                        <atom elementType="C"
                              id="a35"
                              x3="-2.689092"
                              y3="-3.195009"
                              z3="0.615902"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-2.37373"
                              y3="-3.746326"
                              z3="-1.429126"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-2.699325"
                              y3="-2.628741"
                              z3="2.692934"/>
                        <atom elementType="O"
                              id="a38"
                              x3="-4.02352"
                              y3="-3.356077"
                              z3="0.475292"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-4.474497"
                              y3="-3.213604"
                              z3="1.311597"/>
                     </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 a13" order="S"/>
                        <bond atomRefs2="a9 a12" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a30" 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="-0.474732"
                              y3="3.148805"
                              z3="-1.561258"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.032259"
                              y3="3.622089"
                              z3="-0.870716"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.303159"
                              y3="3.789486"
                              z3="-2.862787"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.210041"
                              y3="3.188707"
                              z3="-3.944431"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-0.552728"
                              y3="4.84234"
                              z3="-2.766597"/>
                        <atom elementType="H"
                              id="a6"
                              x3="0.741859"
                              y3="3.694422"
                              z3="-3.165415"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-2.050276"
                              y3="3.827589"
                              z3="-4.505129"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.054007"
                              y3="1.952254"
                              z3="-1.273999"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.15303"
                              y3="1.455414"
                              z3="0.162934"/>
                        <atom elementType="O"
                              id="a10"
                              x3="0.673685"
                              y3="1.274889"
                              z3="-2.087843"/>
                        <atom elementType="N"
                              id="a11"
                              x3="0.310499"
                              y3="0.091057"
                              z3="0.275553"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.207299"
                              y3="1.499321"
                              z3="0.436095"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.408922"
                              y3="2.089685"
                              z3="0.848632"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.316789"
                              y3="-0.652891"
                              z3="0.010521"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.618648"
                              y3="-0.160375"
                              z3="0.258086"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.069832"
                              y3="-1.592175"
                              z3="-0.098429"/>
                        <atom elementType="O"
                              id="a17"
                              x3="2.493216"
                              y3="0.671196"
                              z3="0.486253"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.76642"
                              y3="-1.793518"
                              z3="-1.125681"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-0.990264"
                              y3="1.894324"
                              z3="-4.21695"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.262715"
                              y3="1.553749"
                              z3="-3.668365"/>
                        <atom elementType="N"
                              id="a21"
                              x3="3.570078"
                              y3="-1.479247"
                              z3="-0.074793"/>
                        <atom elementType="H"
                              id="a22"
                              x3="3.995838"
                              y3="-2.093358"
                              z3="0.616429"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.999245"
                              y3="-1.653748"
                              z3="-0.980135"/>
                        <atom elementType="H"
                              id="a24"
                              x3="3.701571"
                              y3="-0.464322"
                              z3="0.2005"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.58578"
                              y3="-2.704311"
                              z3="0.837722"/>
                        <atom elementType="H"
                              id="a26"
                              x3="1.882857"
                              y3="-2.465308"
                              z3="1.862845"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.096286"
                              y3="-3.630239"
                              z3="0.552866"/>
                        <atom elementType="C"
                              id="a28"
                              x3="0.088968"
                              y3="-2.896175"
                              z3="0.768441"/>
                        <atom elementType="C"
                              id="a29"
                              x3="-0.524068"
                              y3="-3.291571"
                              z3="-0.423249"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-0.712763"
                              y3="-2.66039"
                              z3="1.879453"/>
                        <atom elementType="C"
                              id="a31"
                              x3="-1.896942"
                              y3="-3.433875"
                              z3="-0.509498"/>
                        <atom elementType="H"
                              id="a32"
                              x3="0.075679"
                              y3="-3.505493"
                              z3="-1.303001"/>
                        <atom elementType="C"
                              id="a33"
                              x3="-2.091298"
                              y3="-2.807878"
                              z3="1.811993"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-0.261117"
                              y3="-2.354969"
                              z3="2.817158"/>
                        <atom elementType="C"
                              id="a35"
                              x3="-2.689235"
                              y3="-3.19398"
                              z3="0.614623"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-2.373429"
                              y3="-3.745147"
                              z3="-1.430375"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-2.699919"
                              y3="-2.627903"
                              z3="2.691707"/>
                        <atom elementType="O"
                              id="a38"
                              x3="-4.023661"
                              y3="-3.354724"
                              z3="0.47362"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-4.474844"
                              y3="-3.212208"
                              z3="1.309806"/>
                     </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 a13" order="S"/>
                        <bond atomRefs2="a9 a12" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a30" 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="-0.474985"
                              y3="3.148803"
                              z3="-1.561336"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.032882"
                              y3="3.621845"
                              z3="-0.870927"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-0.302988"
                              y3="3.78979"
                              z3="-2.862661"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.209163"
                              y3="3.188985"
                              z3="-3.944889"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-0.552899"
                              y3="4.842553"
                              z3="-2.766374"/>
                        <atom elementType="H"
                              id="a6"
                              x3="0.742201"
                              y3="3.69509"
                              z3="-3.164816"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-2.049218"
                              y3="3.827784"
                              z3="-4.505953"/>
                        <atom elementType="C"
                              id="a8"
                              x3="0.053925"
                              y3="1.952331"
                              z3="-1.274065"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.153521"
                              y3="1.455208"
                              z3="0.16271"/>
                        <atom elementType="O"
                              id="a10"
                              x3="0.67408"
                              y3="1.275249"
                              z3="-2.087784"/>
                        <atom elementType="N"
                              id="a11"
                              x3="0.310064"
                              y3="0.090858"
                              z3="0.275211"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-1.207867"
                              y3="1.499006"
                              z3="0.435589"/>
                        <atom elementType="H"
                              id="a13"
                              x3="0.408208"
                              y3="2.089381"
                              z3="0.848683"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.317094"
                              y3="-0.653081"
                              z3="0.009848"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.618237"
                              y3="-0.160478"
                              z3="0.25808"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.069623"
                              y3="-1.592169"
                              z3="-0.098623"/>
                        <atom elementType="O"
                              id="a17"
                              x3="2.492677"
                              y3="0.671098"
                              z3="0.48671"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.766166"
                              y3="-1.793517"
                              z3="-1.125858"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-0.988951"
                              y3="1.894701"
                              z3="-4.217508"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.261619"
                              y3="1.554197"
                              z3="-3.668587"/>
                        <atom elementType="N"
                              id="a21"
                              x3="3.569852"
                              y3="-1.479009"
                              z3="-0.075059"/>
                        <atom elementType="H"
                              id="a22"
                              x3="3.99579"
                              y3="-2.093452"
                              z3="0.615757"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.998954"
                              y3="-1.652901"
                              z3="-0.980552"/>
                        <atom elementType="H"
                              id="a24"
                              x3="3.701208"
                              y3="-0.464212"
                              z3="0.200763"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.585821"
                              y3="-2.704417"
                              z3="0.837528"/>
                        <atom elementType="H"
                              id="a26"
                              x3="1.883083"
                              y3="-2.465477"
                              z3="1.862611"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.096325"
                              y3="-3.630292"
                              z3="0.552494"/>
                        <atom elementType="C"
                              id="a28"
                              x3="0.089007"
                              y3="-2.896333"
                              z3="0.768519"/>
                        <atom elementType="C"
                              id="a29"
                              x3="-0.524237"
                              y3="-3.291691"
                              z3="-0.423075"/>
                        <atom elementType="C"
                              id="a30"
                              x3="-0.712525"
                              y3="-2.660591"
                              z3="1.879681"/>
                        <atom elementType="C"
                              id="a31"
                              x3="-1.897127"
                              y3="-3.433997"
                              z3="-0.509086"/>
                        <atom elementType="H"
                              id="a32"
                              x3="0.075358"
                              y3="-3.505584"
                              z3="-1.302939"/>
                        <atom elementType="C"
                              id="a33"
                              x3="-2.091069"
                              y3="-2.80809"
                              z3="1.812465"/>
                        <atom elementType="H"
                              id="a34"
                              x3="-0.260714"
                              y3="-2.355196"
                              z3="2.817314"/>
                        <atom elementType="C"
                              id="a35"
                              x3="-2.689219"
                              y3="-3.194149"
                              z3="0.615188"/>
                        <atom elementType="H"
                              id="a36"
                              x3="-2.373778"
                              y3="-3.745245"
                              z3="-1.429887"/>
                        <atom elementType="H"
                              id="a37"
                              x3="-2.699534"
                              y3="-2.62815"
                              z3="2.692294"/>
                        <atom elementType="O"
                              id="a38"
                              x3="-4.02367"
                              y3="-3.354897"
                              z3="0.474421"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-4.474699"
                              y3="-3.212429"
                              z3="1.310699"/>
                     </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 a13" order="S"/>
                        <bond atomRefs2="a9 a12" 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 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a28 a30" 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">-1047.208864576378</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.209799734262</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.209770712954</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.210480413459</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.211493209619</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.212098100066</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.212726444439</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.213258227181</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.213326606041</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.213311358719</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.213565916200</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.213606107148</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.213603913719</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.213605998521</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.213606786751</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.213606570400</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.213606545062</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">0.342086 -0.013158 -0.030523 -0.456626 0.035869 0.031481 0.142256 -0.388991 -0.010506 0.085620 0.373923 0.040352 0.030082 0.000090 -0.361911 -0.031019 0.115013 0.040697 0.373745 -0.142291 0.609411 0.045292 0.045366 -0.006415 -0.007587 0.039739 0.036973 -0.118462 -0.009897 -0.005769 0.013674 0.025003 -0.013605 0.026572 -0.189453 0.033548 0.023417 0.376134 -0.100128</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">7.1820 0.8073 6.1179 5.7344 0.8671 0.8622 8.2706 5.6968 6.1202 8.4233 7.1440 0.8596 0.8729 0.7861 5.7501 6.0322 8.3779 0.8360 8.2425 0.7716 7.0535 0.7706 0.7635 0.7689 6.1650 0.8783 0.8587 6.0564 6.1588 6.1678 6.1291 0.8810 6.1353 0.8733 5.8027 0.8547 0.8816 8.2646 0.7815</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">-0.1820 0.1927 -0.1179 0.2656 0.1329 0.1378 -0.2706 0.3032 -0.1202 -0.4233 -0.1440 0.1404 0.1271 0.2139 0.2499 -0.0322 -0.3779 0.1640 -0.2425 0.2284 -0.0535 0.2294 0.2365 0.2311 -0.1650 0.1217 0.1413 -0.0564 -0.1588 -0.1678 -0.1291 0.1190 -0.1353 0.1267 0.1973 0.1453 0.1184 -0.2646 0.2185</array>
                     <array dataType="xsd:double" dictRef="o:va" size="39">3.1916 1.0035 3.8199 4.3581 1.0118 0.9997 2.2272 4.1867 3.8690 2.0946 3.3030 0.9985 1.0176 1.0061 4.2441 3.8634 2.1520 0.9949 2.2051 1.0566 3.5988 0.9796 0.9741 1.0522 3.8502 1.0052 0.9938 3.6861 3.9988 4.0167 4.0060 1.0077 3.9211 1.0087 4.0950 1.0094 1.0065 2.2392 1.0250</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="39">3.1916 1.0035 3.8199 4.3581 1.0118 0.9997 2.2272 4.1867 3.8690 2.0946 3.3030 0.9985 1.0176 1.0061 4.2441 3.8634 2.1520 0.9949 2.2051 1.0566 3.5988 0.9796 0.9741 1.0522 3.8502 1.0052 0.9938 3.6861 3.9988 4.0167 4.0060 1.0077 3.9211 1.0087 4.0950 1.0094 1.0065 2.2392 1.0250</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">0.9593 0.8753 1.2963 0.9437 0.9763 0.9796 2.1533 1.2405 0.9354 1.8927 0.8950 0.9788 1.0040 0.9325 1.3914 0.9487 1.8510 1.0006 0.8983 0.9273 0.1889 0.9263 0.9411 0.9389 0.8267 0.9884 0.9984 0.9140 1.3455 1.3609 1.5248 0.9714 1.4778 0.9648 1.3928 0.9520 1.3739 0.9515 1.1849 0.9877</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 10 13 10 14 14 15 14 16 15 17 15 20 15 24 16 23 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">-0.182016 0.192674 -0.117859 0.265648 0.132892 0.137760 -0.270584 0.303188 -0.120222 -0.423349 -0.143987 0.140382 0.127080 0.213949 0.249912 -0.032154 -0.377872 0.163987 -0.242544 0.228440 -0.053533 0.229431 0.236464 0.231134 -0.165024 0.121662 0.141322 -0.056369 -0.158839 -0.167810 -0.129102 0.119010 -0.135291 0.126658 0.197292 0.145322 0.118446 -0.264554 0.218455</array>
                  </module>
               </module>
               <module cmlx:templateRef="irspectrum">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="109">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="109">15.19 23.60 42.72 46.27 64.35 78.20 92.27 123.47 156.82 195.63 211.12 262.84 281.74 285.23 310.72 319.20 353.42 359.54 389.83 399.45 413.90 427.67 436.85 459.93 481.60 511.43 535.24 565.92 578.89 591.85 625.03 658.99 664.56 738.49 743.85 751.21 758.81 803.50 804.37 851.07 858.15 874.57 883.81 890.75 928.88 960.01 965.88 989.67 1011.04 1030.64 1037.22 1042.89 1047.70 1085.23 1101.90 1129.78 1140.23 1164.66 1196.65 1208.80 1230.41 1243.17 1251.39 1272.73 1312.66 1313.64 1322.15 1331.24 1338.65 1360.25 1367.99 1378.15 1382.59 1400.28 1417.50 1419.67 1440.50 1476.12 1481.18 1497.25 1502.56 1582.73 1591.06 1622.10 1643.52 1666.92 1673.07 1702.24 1753.93 1773.93 1890.21 2914.55 3055.94 3106.23 3106.51 3113.88 3139.05 3181.62 3184.65 3191.39 3193.00 3207.33 3234.04 3509.35 3574.90 3631.08 3632.96 3691.68 3875.11</array>
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               </module>
               <module cmlx:templateRef="orbitalenergies">
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                             units="nonsi:hartree">-91.752137931499</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-6.624005452626</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-98.376143384125</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">-1046.86623594</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1046.86529173</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1046.86529173</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.06533689</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-1046.93062862</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.27823596</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">-1046.86921967</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1046.86827546</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                            dictRef="cc:energy"
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80.0877 80.2084 80.3566 80.5968 80.8472 80.8656 81.1077 81.2741 81.5813 81.8245 81.9376 82.0058 82.1109 82.4038 82.5556 82.5799 82.8312 82.9864 83.2075 83.2446 83.6176 83.6759 83.8021 83.8918 83.9869 84.1711 84.2698 84.5320 84.6443 84.8311 85.1842 85.2704 85.4985 85.6768 85.9683 86.0022 86.0821 86.3660 86.5293 86.6235 86.7327 86.8725 87.0075 87.1117 87.5092 87.6490 87.8251 87.9826 88.1986 88.3468 88.6193 88.7795 88.9019 89.0333 89.1616 89.3286 89.5585 89.7979 89.9776 90.1112 90.3326 90.4180 90.4795 90.6036 90.7257 90.8411 91.0241 91.1152 91.2508 91.7243 91.8851 92.0016 92.2274 92.2722 92.5566 92.6823 92.8732 93.3637 93.4745 93.6167 93.8589 93.9020 93.9768 94.0838 94.4379 94.7061 94.7823 94.9818 95.0806 95.2713 95.4385 95.4607 95.7937 95.8621 95.9795 96.2971 96.3778 96.6503 96.7227 96.9965 97.2477 97.6041 97.7961 97.9473 98.1272 98.4985 98.6070 98.9816 99.1913 99.3202 99.5543 99.5879 100.1322 100.2343 100.3499 100.4813 100.7930 100.8691 101.1924 101.4580 101.8173 102.0503 102.2168 102.3063 102.4412 102.6598 102.7891 102.9979 103.0095 103.4616 103.5441 103.6984 103.9206 104.0598 104.1945 104.4434 104.6965 104.7445 104.8411 105.0391 105.4991 105.5770 105.7590 105.9783 106.1569 106.2983 106.4362 106.6497 106.9294 107.2520 107.3019 107.4441 107.8190 107.8570 108.0434 108.3829 108.4674 108.8881 109.0310 109.4208 109.6248 110.0486 110.1779 110.5771 110.8124 111.1163 111.2900 111.4453 111.5575 111.7124 112.0945 112.2459 112.4630 112.6579 112.8767 113.1511 113.4137 113.6375 114.0424 114.1090 114.1780 114.2796 114.6362 114.9223 115.0121 115.1332 115.3175 115.5890 115.6881 115.7861 116.0657 116.2520 116.4262 116.6367 116.8273 117.0696 117.2300 117.4178 117.6946 117.8344 118.0759 118.1563 118.2744 118.6230 118.9742 119.5449 119.8018 119.9417 120.1114 120.2282 120.7128 120.8161 121.6400 121.8402 122.2269 122.5443 123.0348 123.2502 123.3617 123.6985 124.2249 124.6903 124.7160 125.0842 125.1904 125.3148 126.1328 126.3033 126.6191 126.7814 127.1138 127.4998 127.7774 127.8586 128.0891 128.1825 128.5126 128.5818 128.8728 129.3198 129.5341 129.7459 129.9838 130.1645 130.4003 130.9626 131.0420 131.2488 131.5778 131.9121 132.3367 132.9738 133.1674 133.3681 133.4878 133.8094 134.6339 134.9479 135.2719 135.5099 135.7386 136.0166 136.5899 136.8822 136.9933 137.4248 137.8212 137.9680 138.1686 139.0491 139.2134 139.6887 139.8962 140.0717 140.5525 140.7589 141.1778 141.4380 141.6427 141.8388 142.0573 142.1891 142.3775 142.5942 142.7758 142.9633 143.5660 144.2083 144.4257 144.8482 144.8863 145.0849 145.4744 145.5221 145.6262 145.8976 146.0086 146.4912 146.9359 147.1416 147.6718 147.8638 147.9865 149.3043 149.5066 149.7830 150.1528 150.4015 150.7467 151.0086 151.6402 152.0495 152.2023 152.6443 152.7160 152.8836 153.3367 153.5085 153.6819 154.0844 154.2556 154.3310 154.9003 155.4529 155.7027 156.0647 156.2602 156.8331 157.2747 158.5308 158.8360 159.1138 159.2712 159.9413 160.3928 160.9466 161.5397 161.9952 162.2458 163.2158 163.4237 164.2631 164.3262 167.2188 167.9371 168.0949 168.4003 169.0462 170.9470 171.4438 173.0360 173.2908 173.5210 174.1656 174.3937 174.8205 175.1492 175.5276 175.8357 176.4415 177.3786 177.8431 178.1889 179.4142 180.0444 180.7540 180.9502 182.1725 182.7846 184.0716 184.5026 184.8648 185.2775 185.3885 185.7060 185.9303 186.3455 186.6689 187.1819 188.5235 189.1165 191.9522 192.8200 193.2523 193.9360 195.1036 195.3154 196.1418 196.4995 203.3323 204.0722 204.7401 207.6413 618.7057 625.5202 628.3469 631.1548 631.9193 633.5351 633.8058 635.2793 635.7663 636.7395 639.1670 640.5449 653.8079 893.6919 896.6714 897.2950 1194.0134 1195.3945 1196.9747 1197.3470 1199.3751</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">-0.206984 0.191013 -0.110585 0.264065 0.133881 0.141598 -0.267904 0.324095 -0.130890 -0.442943 -0.169900 0.145983 0.158324 0.201019 0.274147 -0.041190 -0.363138 0.166603 -0.247037 0.224533 -0.052356 0.227910 0.237043 0.230768 -0.160100 0.120142 0.141529 -0.051206 -0.169794 -0.151186 -0.138022 0.119630 -0.136090 0.126259 0.193574 0.147722 0.117392 -0.266149 0.218246</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">0.338977 -0.010920 -0.028792 -0.453560 0.036600 0.032279 0.143458 -0.376734 -0.023457 0.083093 0.360293 0.034762 0.040747 -0.005342 -0.355972 -0.031569 0.132076 0.041978 0.367223 -0.146256 0.610012 0.044288 0.046228 -0.005032 -0.006233 0.039036 0.036838 -0.116539 -0.011611 -0.002564 0.009694 0.025278 -0.013548 0.027254 -0.191379 0.033394 0.023209 0.373725 -0.100935</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">7.2070 0.8090 6.1106 5.7359 0.8661 0.8584 8.2679 5.6759 6.1309 8.4429 7.1699 0.8540 0.8417 0.7990 5.7259 6.0412 8.3631 0.8334 8.2470 0.7755 7.0524 0.7721 0.7630 0.7692 6.1601 0.8799 0.8585 6.0512 6.1698 6.1512 6.1380 0.8804 6.1361 0.8737 5.8064 0.8523 0.8826 8.2661 0.7818</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">-0.2070 0.1910 -0.1106 0.2641 0.1339 0.1416 -0.2679 0.3241 -0.1309 -0.4429 -0.1699 0.1460 0.1583 0.2010 0.2741 -0.0412 -0.3631 0.1666 -0.2470 0.2245 -0.0524 0.2279 0.2370 0.2308 -0.1601 0.1201 0.1415 -0.0512 -0.1698 -0.1512 -0.1380 0.1196 -0.1361 0.1263 0.1936 0.1477 0.1174 -0.2661 0.2182</array>
                     <array dataType="xsd:double" dictRef="o:va" size="39">3.2237 1.0057 3.8101 4.3507 1.0111 1.0004 2.2298 4.1545 3.8414 2.0634 3.3043 0.9953 1.0011 1.0050 4.2219 3.8781 2.1698 0.9991 2.1967 1.0589 3.6016 0.9800 0.9741 1.0526 3.8484 1.0053 0.9932 3.7020 3.9873 4.0271 3.9914 1.0083 3.9228 1.0086 4.0872 1.0087 1.0068 2.2354 1.0250</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="39">3.2237 1.0057 3.8101 4.3507 1.0111 1.0004 2.2298 4.1545 3.8414 2.0634 3.3043 0.9953 1.0011 1.0050 4.2219 3.8781 2.1698 0.9991 2.1967 1.0589 3.6016 0.9800 0.9741 1.0526 3.8484 1.0053 0.9932 3.7020 3.9873 4.0271 3.9914 1.0083 3.9228 1.0086 4.0872 1.0087 1.0068 2.2354 1.0250</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">0.9634 0.8747 1.3288 0.9422 0.9755 0.9806 2.1589 1.2304 0.9281 1.8271 0.9202 0.9842 0.9743 0.9445 1.3423 0.9537 1.8760 0.9974 0.9020 0.9304 0.1893 0.9302 0.9419 0.9388 0.8265 0.9864 0.9985 0.9197 1.3370 1.3812 1.5175 0.9778 1.4739 0.9597 1.3902 0.9538 1.3756 0.9522 1.1829 0.9879</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 10 13 10 14 14 15 14 16 15 17 15 20 15 24 16 23 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">-0.081653958</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.213606557466</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">8.49523 -4.66189 3.83334 -6.38541 4.31615 -2.06926 8.39133 -5.02016 3.37116</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">5.50827</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">14.00091</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">-1047.21360656</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.32392866</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.01759920</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">-1046.86924615</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.02043174</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.32392866</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.34436040</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1046.86924615</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1046.86830194</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
