<?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="-2.825744"
                        y3="1.656734"
                        z3="1.597592"/>
                  <atom elementType="H"
                        id="a2"
                        x3="-3.560886"
                        y3="1.285751"
                        z3="2.2025"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.625641"
                        y3="3.095621"
                        z3="1.574991"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.673915"
                        y3="3.661669"
                        z3="2.63804"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-2.243089"
                        y3="3.419294"
                        z3="0.590591"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-3.594675"
                        y3="3.601156"
                        z3="1.703728"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.642441"
                        y3="4.827611"
                        z3="2.948514"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.973182"
                        y3="0.715254"
                        z3="1.124164"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.788491"
                        y3="1.193126"
                        z3="0.263927"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-2.117393"
                        y3="-0.493145"
                        z3="1.338515"/>
                  <atom elementType="N"
                        id="a11"
                        x3="0.0000"
                        y3="0.0000"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.16503"
                        y3="1.930549"
                        z3="0.794825"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.149208"
                        y3="1.653506"
                        z3="-0.675171"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.540236"
                        y3="-0.855892"
                        z3="0.200865"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.333297"
                        y3="0.0000"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.056129"
                        y3="-1.379109"
                        z3="-0.015392"/>
                  <atom elementType="O"
                        id="a17"
                        x3="2.046418"
                        y3="1.020101"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.97438"
                        y3="-1.817918"
                        z3="-1.024072"/>
                  <atom elementType="O"
                        id="a19"
                        x3="-0.844334"
                        y3="2.712465"
                        z3="3.150112"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.262705"
                        y3="3.173581"
                        z3="3.793173"/>
                  <atom elementType="N"
                        id="a21"
                        x3="3.487193"
                        y3="-0.965738"
                        z3="0.203073"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.168342"
                        y3="-1.4028"
                        z3="-0.429766"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.398678"
                        y3="0.106798"
                        z3="0.06576"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.746476"
                        y3="-1.142589"
                        z3="1.198088"/>
                  <atom elementType="C"
                        id="a25"
                        x3="1.595304"
                        y3="-2.380803"
                        z3="1.072984"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.111022"
                        y3="-3.341992"
                        z3="0.901146"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.519312"
                        y3="-2.577662"
                        z3="0.927027"/>
                  <atom elementType="C"
                        id="a28"
                        x3="1.878434"
                        y3="-1.849414"
                        z3="2.460884"/>
                  <atom elementType="C"
                        id="a29"
                        x3="0.972595"
                        y3="-0.976991"
                        z3="3.104149"/>
                  <atom elementType="C"
                        id="a30"
                        x3="3.096075"
                        y3="-2.14291"
                        z3="3.111564"/>
                  <atom elementType="C"
                        id="a31"
                        x3="1.277569"
                        y3="-0.404481"
                        z3="4.337373"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.00111"
                        y3="-0.767158"
                        z3="2.645387"/>
                  <atom elementType="C"
                        id="a33"
                        x3="3.415625"
                        y3="-1.568799"
                        z3="4.351016"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.790893"
                        y3="-2.874489"
                        z3="2.676572"/>
                  <atom elementType="C"
                        id="a35"
                        x3="2.508756"
                        y3="-0.685936"
                        z3="4.968502"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.566361"
                        y3="0.256673"
                        z3="4.840292"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.358245"
                        y3="-1.82502"
                        z3="4.84775"/>
                  <atom elementType="O"
                        id="a38"
                        x3="2.743045"
                        y3="-0.089629"
                        z3="6.160162"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.599745"
                        y3="-0.383409"
                        z3="6.521334"/>
               </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 a5" order="S"/>
                  <bond atomRefs2="a3 a6" 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 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" 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_tc_081_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">1747.2111527695 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">6.701e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.272 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">0.154 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.434 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_tc_081_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">1737.9010613019 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">6.112e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.227 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">0.157 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.389 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <molecule id="initial">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="-2.825744"
                                 y3="1.656734"
                                 z3="1.597592">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-3.560886"
                                 y3="1.285751"
                                 z3="2.2025">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.625641"
                                 y3="3.095621"
                                 z3="1.574991">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.673915"
                                 y3="3.661669"
                                 z3="2.63804">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a5"
                                 x3="-2.243089"
                                 y3="3.419294"
                                 z3="0.590591">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="-3.594675"
                                 y3="3.601156"
                                 z3="1.703728">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.642441"
                                 y3="4.827611"
                                 z3="2.948514">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.973182"
                                 y3="0.715254"
                                 z3="1.124164">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.788491"
                                 y3="1.193126"
                                 z3="0.263927">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.117393"
                                 y3="-0.493145"
                                 z3="1.338515">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="0.0000"
                                 y3="0.0000"
                                 z3="0.0000">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.16503"
                                 y3="1.930549"
                                 z3="0.794825">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.149208"
                                 y3="1.653506"
                                 z3="-0.675171">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.540236"
                                 y3="-0.855892"
                                 z3="0.200865">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.333297"
                                 y3="0.0000"
                                 z3="0.0000">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.056129"
                                 y3="-1.379109"
                                 z3="-0.015392">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.046418"
                                 y3="1.020101"
                                 z3="0.0000">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.97438"
                                 y3="-1.817918"
                                 z3="-1.024072">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-0.844334"
                                 y3="2.712465"
                                 z3="3.150112">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.262705"
                                 y3="3.173581"
                                 z3="3.793173">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a21"
                                 x3="3.487193"
                                 y3="-0.965738"
                                 z3="0.203073">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.168342"
                                 y3="-1.4028"
                                 z3="-0.429766">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.398678"
                                 y3="0.106798"
                                 z3="0.06576">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.746476"
                                 y3="-1.142589"
                                 z3="1.198088">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="1.595304"
                                 y3="-2.380803"
                                 z3="1.072984">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.111022"
                                 y3="-3.341992"
                                 z3="0.901146">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.519312"
                                 y3="-2.577662"
                                 z3="0.927027">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="1.878434"
                                 y3="-1.849414"
                                 z3="2.460884">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="0.972595"
                                 y3="-0.976991"
                                 z3="3.104149">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="3.096075"
                                 y3="-2.14291"
                                 z3="3.111564">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="1.277569"
                                 y3="-0.404481"
                                 z3="4.337373">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.00111"
                                 y3="-0.767158"
                                 z3="2.645387">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="3.415625"
                                 y3="-1.568799"
                                 z3="4.351016">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.790893"
                                 y3="-2.874489"
                                 z3="2.676572">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="2.508756"
                                 y3="-0.685936"
                                 z3="4.968502">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.566361"
                                 y3="0.256673"
                                 z3="4.840292">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.358245"
                                 y3="-1.82502"
                                 z3="4.84775">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a38"
                                 x3="2.743045"
                                 y3="-0.089629"
                                 z3="6.160162">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.599745"
                                 y3="-0.383409"
                                 z3="6.521334">
                              <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 a5" order="S"/>
                           <bond atomRefs2="a3 a6" 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 a23" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" 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="-2.81963"
                              y3="1.654802"
                              z3="1.590656"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-3.55259"
                              y3="1.298097"
                              z3="2.184028"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.601682"
                              y3="3.082567"
                              z3="1.56284"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.661887"
                              y3="3.639539"
                              z3="2.627448"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-2.209776"
                              y3="3.398201"
                              z3="0.593592"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-3.554988"
                              y3="3.594691"
                              z3="1.682315"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-1.62686"
                              y3="4.796825"
                              z3="2.925236"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-1.978917"
                              y3="0.710333"
                              z3="1.125344"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.798936"
                              y3="1.172979"
                              z3="0.268733"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-2.137463"
                              y3="-0.480548"
                              z3="1.342694"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.005756"
                              y3="-0.010249"
                              z3="0.000425"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.188019"
                              y3="1.904222"
                              z3="0.796543"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.160372"
                              y3="1.627926"
                              z3="-0.656974"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.513052"
                              y3="-0.866534"
                              z3="0.184344"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.320727"
                              y3="0.012295"
                              z3="0.006682"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.046016"
                              y3="-1.354025"
                              z3="-0.00439"/>
                        <atom elementType="O"
                              id="a17"
                              x3="2.009345"
                              y3="1.028122"
                              z3="0.003782"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.954685"
                              y3="-1.792263"
                              z3="-0.999098"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-0.851626"
                              y3="2.702184"
                              z3="3.164707"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.285516"
                              y3="3.156336"
                              z3="3.80318"/>
                        <atom elementType="N"
                              id="a21"
                              x3="3.479111"
                              y3="-0.959312"
                              z3="0.195982"/>
                        <atom elementType="H"
                              id="a22"
                              x3="4.131555"
                              y3="-1.4115"
                              z3="-0.437158"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.449249"
                              y3="0.076609"
                              z3="0.054692"/>
                        <atom elementType="H"
                              id="a24"
                              x3="3.747904"
                              y3="-1.13439"
                              z3="1.170955"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.597849"
                              y3="-2.345094"
                              z3="1.083944"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.108499"
                              y3="-3.296207"
                              z3="0.915623"/>
                        <atom elementType="H"
                              id="a27"
                              x3="0.533264"
                              y3="-2.543448"
                              z3="0.951106"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.885063"
                              y3="-1.820091"
                              z3="2.469348"/>
                        <atom elementType="C"
                              id="a29"
                              x3="0.988934"
                              y3="-0.960827"
                              z3="3.112358"/>
                        <atom elementType="C"
                              id="a30"
                              x3="3.08296"
                              y3="-2.124654"
                              z3="3.112587"/>
                        <atom elementType="C"
                              id="a31"
                              x3="1.291543"
                              y3="-0.406461"
                              z3="4.33984"/>
                        <atom elementType="H"
                              id="a32"
                              x3="0.026834"
                              y3="-0.746678"
                              z3="2.661911"/>
                        <atom elementType="C"
                              id="a33"
                              x3="3.402312"
                              y3="-1.56882"
                              z3="4.346948"/>
                        <atom elementType="H"
                              id="a34"
                              x3="3.767951"
                              y3="-2.847153"
                              z3="2.674161"/>
                        <atom elementType="C"
                              id="a35"
                              x3="2.507945"
                              y3="-0.69769"
                              z3="4.959865"/>
                        <atom elementType="H"
                              id="a36"
                              x3="0.589048"
                              y3="0.245117"
                              z3="4.844347"/>
                        <atom elementType="H"
                              id="a37"
                              x3="4.333735"
                              y3="-1.830465"
                              z3="4.837397"/>
                        <atom elementType="O"
                              id="a38"
                              x3="2.744922"
                              y3="-0.114196"
                              z3="6.156722"/>
                        <atom elementType="H"
                              id="a39"
                              x3="3.585655"
                              y3="-0.406235"
                              z3="6.517482"/>
                     </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 a5" order="S"/>
                        <bond atomRefs2="a3 a6" 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 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" 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="-2.825295"
                              y3="1.660623"
                              z3="1.583517"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-3.562249"
                              y3="1.307878"
                              z3="2.174368"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.605235"
                              y3="3.087701"
                              z3="1.549015"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.672453"
                              y3="3.649429"
                              z3="2.616772"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-2.206625"
                              y3="3.398653"
                              z3="0.581256"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-3.558308"
                              y3="3.601958"
                              z3="1.659998"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-1.63295"
                              y3="4.810093"
                              z3="2.901905"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-1.985696"
                              y3="0.712924"
                              z3="1.122777"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.804147"
                              y3="1.17266"
                              z3="0.267654"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-2.147917"
                              y3="-0.477546"
                              z3="1.341061"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.008458"
                              y3="-0.009044"
                              z3="0.003189"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.195475"
                              y3="1.90687"
                              z3="0.793729"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.165911"
                              y3="1.624254"
                              z3="-0.659498"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.513533"
                              y3="-0.869563"
                              z3="0.176237"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.317418"
                              y3="0.013962"
                              z3="0.011557"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.042332"
                              y3="-1.350704"
                              z3="-0.002109"/>
                        <atom elementType="O"
                              id="a17"
                              x3="2.007483"
                              y3="1.03044"
                              z3="0.008648"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.939923"
                              y3="-1.790252"
                              z3="-0.995143"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-0.875351"
                              y3="2.713105"
                              z3="3.174158"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.314594"
                              y3="3.170603"
                              z3="3.815387"/>
                        <atom elementType="N"
                              id="a21"
                              x3="3.476027"
                              y3="-0.957812"
                              z3="0.183945"/>
                        <atom elementType="H"
                              id="a22"
                              x3="4.119783"
                              y3="-1.417858"
                              z3="-0.452403"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.447427"
                              y3="0.085434"
                              z3="0.03736"/>
                        <atom elementType="H"
                              id="a24"
                              x3="3.754024"
                              y3="-1.130062"
                              z3="1.15673"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.604059"
                              y3="-2.341245"
                              z3="1.089638"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.119465"
                              y3="-3.289469"
                              z3="0.920452"/>
                        <atom elementType="H"
                              id="a27"
                              x3="0.540047"
                              y3="-2.546604"
                              z3="0.963797"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.896577"
                              y3="-1.814895"
                              z3="2.473201"/>
                        <atom elementType="C"
                              id="a29"
                              x3="1.002117"
                              y3="-0.957171"
                              z3="3.120758"/>
                        <atom elementType="C"
                              id="a30"
                              x3="3.091997"
                              y3="-2.129479"
                              z3="3.116484"/>
                        <atom elementType="C"
                              id="a31"
                              x3="1.305118"
                              y3="-0.412502"
                              z3="4.352548"/>
                        <atom elementType="H"
                              id="a32"
                              x3="0.040537"
                              y3="-0.73801"
                              z3="2.671598"/>
                        <atom elementType="C"
                              id="a33"
                              x3="3.412375"
                              y3="-1.582653"
                              z3="4.354466"/>
                        <atom elementType="H"
                              id="a34"
                              x3="3.775335"
                              y3="-2.850008"
                              z3="2.672857"/>
                        <atom elementType="C"
                              id="a35"
                              x3="2.520078"
                              y3="-0.712168"
                              z3="4.971734"/>
                        <atom elementType="H"
                              id="a36"
                              x3="0.603944"
                              y3="0.23612"
                              z3="4.862141"/>
                        <atom elementType="H"
                              id="a37"
                              x3="4.342504"
                              y3="-1.850082"
                              z3="4.843851"/>
                        <atom elementType="O"
                              id="a38"
                              x3="2.757317"
                              y3="-0.137297"
                              z3="6.172637"/>
                        <atom elementType="H"
                              id="a39"
                              x3="3.596346"
                              y3="-0.434278"
                              z3="6.533929"/>
                     </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 a5" order="S"/>
                        <bond atomRefs2="a3 a6" 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 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" 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="-2.834709"
                              y3="1.666822"
                              z3="1.57488"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-3.575838"
                              y3="1.317978"
                              z3="2.163127"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.613766"
                              y3="3.093461"
                              z3="1.532083"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.688373"
                              y3="3.66245"
                              z3="2.602373"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-2.208088"
                              y3="3.39818"
                              z3="0.565209"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-3.567328"
                              y3="3.609358"
                              z3="1.632691"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-1.640419"
                              y3="4.827581"
                              z3="2.868724"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-1.993399"
                              y3="0.716411"
                              z3="1.122307"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.808788"
                              y3="1.173878"
                              z3="0.270431"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-2.157408"
                              y3="-0.473456"
                              z3="1.343569"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.011058"
                              y3="-0.006802"
                              z3="0.010055"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.202061"
                              y3="1.910272"
                              z3="0.796187"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.168666"
                              y3="1.623462"
                              z3="-0.658717"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.51477"
                              y3="-0.869984"
                              z3="0.175335"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.31534"
                              y3="0.018618"
                              z3="0.018027"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.038847"
                              y3="-1.346139"
                              z3="-0.000183"/>
                        <atom elementType="O"
                              id="a17"
                              x3="2.004215"
                              y3="1.035526"
                              z3="0.015643"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.928115"
                              y3="-1.78581"
                              z3="-0.992484"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-0.909556"
                              y3="2.727068"
                              z3="3.186372"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.354789"
                              y3="3.189313"
                              z3="3.829861"/>
                        <atom elementType="N"
                              id="a21"
                              x3="3.475329"
                              y3="-0.957867"
                              z3="0.175375"/>
                        <atom elementType="H"
                              id="a22"
                              x3="4.111771"
                              y3="-1.427128"
                              z3="-0.462131"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.457708"
                              y3="0.081689"
                              z3="0.023944"/>
                        <atom elementType="H"
                              id="a24"
                              x3="3.75883"
                              y3="-1.127393"
                              z3="1.147657"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.608862"
                              y3="-2.337272"
                              z3="1.09381"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.126507"
                              y3="-3.284021"
                              z3="0.921973"/>
                        <atom elementType="H"
                              id="a27"
                              x3="0.544723"
                              y3="-2.546457"
                              z3="0.974166"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.907903"
                              y3="-1.811894"
                              z3="2.476296"/>
                        <atom elementType="C"
                              id="a29"
                              x3="1.017296"
                              y3="-0.953473"
                              z3="3.128958"/>
                        <atom elementType="C"
                              id="a30"
                              x3="3.10204"
                              y3="-2.136347"
                              z3="3.117626"/>
                        <atom elementType="C"
                              id="a31"
                              x3="1.322777"
                              y3="-0.41846"
                              z3="4.364521"/>
                        <atom elementType="H"
                              id="a32"
                              x3="0.056397"
                              y3="-0.727183"
                              z3="2.681329"/>
                        <atom elementType="C"
                              id="a33"
                              x3="3.425164"
                              y3="-1.598811"
                              z3="4.359156"/>
                        <atom elementType="H"
                              id="a34"
                              x3="3.782202"
                              y3="-2.856866"
                              z3="2.668892"/>
                        <atom elementType="C"
                              id="a35"
                              x3="2.536383"
                              y3="-0.728409"
                              z3="4.98218"/>
                        <atom elementType="H"
                              id="a36"
                              x3="0.624432"
                              y3="0.229332"
                              z3="4.879214"/>
                        <atom elementType="H"
                              id="a37"
                              x3="4.354212"
                              y3="-1.873571"
                              z3="4.846773"/>
                        <atom elementType="O"
                              id="a38"
                              x3="2.775491"
                              y3="-0.162981"
                              z3="6.187096"/>
                        <atom elementType="H"
                              id="a39"
                              x3="3.612509"
                              y3="-0.467071"
                              z3="6.547875"/>
                     </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 a5" order="S"/>
                        <bond atomRefs2="a3 a6" 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 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" 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="-2.845727"
                              y3="1.672415"
                              z3="1.564191"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-3.590236"
                              y3="1.32625"
                              z3="2.149696"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.626286"
                              y3="3.09892"
                              z3="1.513019"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.707738"
                              y3="3.677035"
                              z3="2.584338"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-2.215373"
                              y3="3.397604"
                              z3="0.546504"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-3.581128"
                              y3="3.614519"
                              z3="1.603867"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-1.647005"
                              y3="4.846919"
                              z3="2.826144"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-1.9991"
                              y3="0.721141"
                              z3="1.12348"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.809322"
                              y3="1.177614"
                              z3="0.278052"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-2.162008"
                              y3="-0.467854"
                              z3="1.349268"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.011417"
                              y3="-0.003527"
                              z3="0.021206"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.204583"
                              y3="1.913623"
                              z3="0.806958"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.163493"
                              y3="1.627851"
                              z3="-0.653022"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.515787"
                              y3="-0.866616"
                              z3="0.184197"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.314999"
                              y3="0.021901"
                              z3="0.025227"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.037234"
                              y3="-1.343343"
                              z3="0.002377"/>
                        <atom elementType="O"
                              id="a17"
                              x3="2.004038"
                              y3="1.038439"
                              z3="0.02283"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.922065"
                              y3="-1.781732"
                              z3="-0.990048"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-0.952076"
                              y3="2.743282"
                              z3="3.200225"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.403029"
                              y3="3.211113"
                              z3="3.844509"/>
                        <atom elementType="N"
                              id="a21"
                              x3="3.475277"
                              y3="-0.95778"
                              z3="0.172622"/>
                        <atom elementType="H"
                              id="a22"
                              x3="4.10814"
                              y3="-1.432005"
                              z3="-0.464834"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.461962"
                              y3="0.080615"
                              z3="0.017897"/>
                        <atom elementType="H"
                              id="a24"
                              x3="3.761148"
                              y3="-1.124912"
                              z3="1.144628"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.610611"
                              y3="-2.33539"
                              z3="1.096727"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.126228"
                              y3="-3.282604"
                              z3="0.920965"/>
                        <atom elementType="H"
                              id="a27"
                              x3="0.54565"
                              y3="-2.543109"
                              z3="0.981414"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.916598"
                              y3="-1.813696"
                              z3="2.479128"/>
                        <atom elementType="C"
                              id="a29"
                              x3="1.032348"
                              y3="-0.952327"
                              z3="3.136699"/>
                        <atom elementType="C"
                              id="a30"
                              x3="3.110507"
                              y3="-2.146668"
                              z3="3.116325"/>
                        <atom elementType="C"
                              id="a31"
                              x3="1.343002"
                              y3="-0.424602"
                              z3="4.374096"/>
                        <atom elementType="H"
                              id="a32"
                              x3="0.072095"
                              y3="-0.718103"
                              z3="2.691528"/>
                        <atom elementType="C"
                              id="a33"
                              x3="3.438706"
                              y3="-1.616677"
                              z3="4.359759"/>
                        <atom elementType="H"
                              id="a34"
                              x3="3.785979"
                              y3="-2.868732"
                              z3="2.66296"/>
                        <atom elementType="C"
                              id="a35"
                              x3="2.555527"
                              y3="-0.744925"
                              z3="4.988689"/>
                        <atom elementType="H"
                              id="a36"
                              x3="0.64946"
                              y3="0.225103"
                              z3="4.892988"/>
                        <atom elementType="H"
                              id="a37"
                              x3="4.367112"
                              y3="-1.898906"
                              z3="4.844449"/>
                        <atom elementType="O"
                              id="a38"
                              x3="2.799406"
                              y3="-0.187267"
                              z3="6.196235"/>
                        <atom elementType="H"
                              id="a39"
                              x3="3.634249"
                              y3="-0.499564"
                              z3="6.554906"/>
                     </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 a5" order="S"/>
                        <bond atomRefs2="a3 a6" 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 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" 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="-2.871641"
                              y3="1.683513"
                              z3="1.538057"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-3.623017"
                              y3="1.341717"
                              z3="2.117185"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.658576"
                              y3="3.109874"
                              z3="1.467194"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.754124"
                              y3="3.711177"
                              z3="2.537753"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-2.239665"
                              y3="3.396336"
                              z3="0.500605"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-3.617193"
                              y3="3.621956"
                              z3="1.539027"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-1.656588"
                              y3="4.890034"
                              z3="2.715961"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.009616"
                              y3="0.732609"
                              z3="1.127809"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.806559"
                              y3="1.188699"
                              z3="0.300808"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-2.167225"
                              y3="-0.45455"
                              z3="1.365709"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.010255"
                              y3="0.005677"
                              z3="0.049629"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.207151"
                              y3="1.920647"
                              z3="0.842112"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.144168"
                              y3="1.645184"
                              z3="-0.633306"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.516863"
                              y3="-0.855663"
                              z3="0.214399"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.316011"
                              y3="0.02947"
                              z3="0.042484"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.035122"
                              y3="-1.337099"
                              z3="0.009954"/>
                        <atom elementType="O"
                              id="a17"
                              x3="2.00632"
                              y3="1.044865"
                              z3="0.037426"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.914258"
                              y3="-1.770304"
                              z3="-0.984115"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-1.060182"
                              y3="2.786068"
                              z3="3.233246"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.522801"
                              y3="3.268331"
                              z3="3.87666"/>
                        <atom elementType="N"
                              id="a21"
                              x3="3.475288"
                              y3="-0.956405"
                              z3="0.174719"/>
                        <atom elementType="H"
                              id="a22"
                              x3="4.104354"
                              y3="-1.437165"
                              z3="-0.461619"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.467529"
                              y3="0.080344"
                              z3="0.015282"/>
                        <atom elementType="H"
                              id="a24"
                              x3="3.762457"
                              y3="-1.120598"
                              z3="1.146979"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.611142"
                              y3="-2.333088"
                              z3="1.101579"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.118222"
                              y3="-3.282931"
                              z3="0.915418"/>
                        <atom elementType="H"
                              id="a27"
                              x3="0.543764"
                              y3="-2.532624"
                              z3="0.994242"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.933366"
                              y3="-1.822926"
                              z3="2.484618"/>
                        <atom elementType="C"
                              id="a29"
                              x3="1.066091"
                              y3="-0.952893"
                              z3="3.153501"/>
                        <atom elementType="C"
                              id="a30"
                              x3="3.127133"
                              y3="-2.176045"
                              z3="3.110954"/>
                        <atom elementType="C"
                              id="a31"
                              x3="1.391787"
                              y3="-0.439163"
                              z3="4.392917"/>
                        <atom elementType="H"
                              id="a32"
                              x3="0.107043"
                              y3="-0.70033"
                              z3="2.715425"/>
                        <atom elementType="C"
                              id="a33"
                              x3="3.470029"
                              y3="-1.660954"
                              z3="4.356614"/>
                        <atom elementType="H"
                              id="a34"
                              x3="3.789943"
                              y3="-2.903158"
                              z3="2.647186"/>
                        <atom elementType="C"
                              id="a35"
                              x3="2.602576"
                              y3="-0.782905"
                              z3="4.998395"/>
                        <atom elementType="H"
                              id="a36"
                              x3="0.711638"
                              y3="0.21763"
                              z3="4.920695"/>
                        <atom elementType="H"
                              id="a37"
                              x3="4.397365"
                              y3="-1.960165"
                              z3="4.833195"/>
                        <atom elementType="O"
                              id="a38"
                              x3="2.86106"
                              y3="-0.239955"
                              z3="6.209516"/>
                        <atom elementType="H"
                              id="a39"
                              x3="3.691162"
                              y3="-0.571208"
                              z3="6.561985"/>
                     </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 a5" order="S"/>
                        <bond atomRefs2="a3 a6" 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 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" 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="-2.881526"
                              y3="1.686597"
                              z3="1.529953"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-3.634196"
                              y3="1.345256"
                              z3="2.107586"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.674553"
                              y3="3.113339"
                              z3="1.449344"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.77045"
                              y3="3.72732"
                              z3="2.5130"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-2.259967"
                              y3="3.395933"
                              z3="0.479876"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-3.635656"
                              y3="3.620987"
                              z3="1.520498"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-1.659312"
                              y3="4.908803"
                              z3="2.663875"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.013049"
                              y3="0.736997"
                              z3="1.130648"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.805704"
                              y3="1.193813"
                              z3="0.310357"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-2.166973"
                              y3="-0.449488"
                              z3="1.374255"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.009926"
                              y3="0.010078"
                              z3="0.060726"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.209049"
                              y3="1.923842"
                              z3="0.857532"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.136708"
                              y3="1.653481"
                              z3="-0.624429"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.516619"
                              y3="-0.85009"
                              z3="0.231217"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.316197"
                              y3="0.033338"
                              z3="0.049026"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.035535"
                              y3="-1.333283"
                              z3="0.014482"/>
                        <atom elementType="O"
                              id="a17"
                              x3="2.006641"
                              y3="1.048679"
                              z3="0.040519"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.916126"
                              y3="-1.763158"
                              z3="-0.981182"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-1.095394"
                              y3="2.810599"
                              z3="3.236951"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.559942"
                              y3="3.301019"
                              z3="3.875751"/>
                        <atom elementType="N"
                              id="a21"
                              x3="3.475079"
                              y3="-0.951757"
                              z3="0.18205"/>
                        <atom elementType="H"
                              id="a22"
                              x3="4.106119"
                              y3="-1.430168"
                              z3="-0.454023"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.465184"
                              y3="0.085478"
                              z3="0.023993"/>
                        <atom elementType="H"
                              id="a24"
                              x3="3.760383"
                              y3="-1.117555"
                              z3="1.154591"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.610596"
                              y3="-2.333064"
                              z3="1.102423"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.113637"
                              y3="-3.283866"
                              z3="0.910675"/>
                        <atom elementType="H"
                              id="a27"
                              x3="0.542261"
                              y3="-2.528031"
                              z3="0.996586"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.93812"
                              y3="-1.83057"
                              z3="2.487016"/>
                        <atom elementType="C"
                              id="a29"
                              x3="1.077412"
                              y3="-0.958499"
                              z3="3.161582"/>
                        <atom elementType="C"
                              id="a30"
                              x3="3.132452"
                              y3="-2.191106"
                              z3="3.108025"/>
                        <atom elementType="C"
                              id="a31"
                              x3="1.410167"
                              y3="-0.4498"
                              z3="4.401227"/>
                        <atom elementType="H"
                              id="a32"
                              x3="0.118112"
                              y3="-0.699931"
                              z3="2.72756"/>
                        <atom elementType="C"
                              id="a33"
                              x3="3.482261"
                              y3="-1.681388"
                              z3="4.353919"/>
                        <atom elementType="H"
                              id="a34"
                              x3="3.790279"
                              y3="-2.919575"
                              z3="2.639439"/>
                        <atom elementType="C"
                              id="a35"
                              x3="2.621483"
                              y3="-0.800955"
                              z3="5.001284"/>
                        <atom elementType="H"
                              id="a36"
                              x3="0.735574"
                              y3="0.20928"
                              z3="4.933154"/>
                        <atom elementType="H"
                              id="a37"
                              x3="4.409951"
                              y3="-1.986284"
                              z3="4.826145"/>
                        <atom elementType="O"
                              id="a38"
                              x3="2.887065"
                              y3="-0.262657"
                              z3="6.212923"/>
                        <atom elementType="H"
                              id="a39"
                              x3="3.716425"
                              y3="-0.599607"
                              z3="6.561643"/>
                     </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 a5" order="S"/>
                        <bond atomRefs2="a3 a6" 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 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" 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="-2.891053"
                              y3="1.688909"
                              z3="1.525224"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-3.643445"
                              y3="1.347531"
                              z3="2.103093"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.694012"
                              y3="3.116172"
                              z3="1.43068"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.784618"
                              y3="3.746824"
                              z3="2.479816"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-2.292165"
                              y3="3.394591"
                              z3="0.454783"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-3.658351"
                              y3="3.616809"
                              z3="1.508247"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-1.661528"
                              y3="4.930689"
                              z3="2.600048"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.01617"
                              y3="0.741374"
                              z3="1.135568"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.806642"
                              y3="1.199092"
                              z3="0.31917"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-2.164809"
                              y3="-0.44435"
                              z3="1.386565"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.010417"
                              y3="0.015126"
                              z3="0.07178"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.21299"
                              y3="1.928726"
                              z3="0.870333"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.133086"
                              y3="1.660156"
                              z3="-0.616362"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.515744"
                              y3="-0.844088"
                              z3="0.251418"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.315496"
                              y3="0.039011"
                              z3="0.056115"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.036618"
                              y3="-1.326863"
                              z3="0.02068"/>
                        <atom elementType="O"
                              id="a17"
                              x3="2.005241"
                              y3="1.054993"
                              z3="0.042285"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.920835"
                              y3="-1.752457"
                              z3="-0.977204"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-1.122192"
                              y3="2.842565"
                              z3="3.229987"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.584809"
                              y3="3.343808"
                              z3="3.858719"/>
                        <atom elementType="N"
                              id="a21"
                              x3="3.474541"
                              y3="-0.942443"
                              z3="0.19369"/>
                        <atom elementType="H"
                              id="a22"
                              x3="4.109278"
                              y3="-1.414014"
                              z3="-0.443708"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.459372"
                              y3="0.096249"
                              z3="0.040773"/>
                        <atom elementType="H"
                              id="a24"
                              x3="3.757635"
                              y3="-1.113365"
                              z3="1.166013"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.610259"
                              y3="-2.33238"
                              z3="1.102861"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.109621"
                              y3="-3.283545"
                              z3="0.904031"/>
                        <atom elementType="H"
                              id="a27"
                              x3="0.541126"
                              y3="-2.523009"
                              z3="0.997781"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.942568"
                              y3="-1.84008"
                              z3="2.489932"/>
                        <atom elementType="C"
                              id="a29"
                              x3="1.087877"
                              y3="-0.968166"
                              z3="3.172178"/>
                        <atom elementType="C"
                              id="a30"
                              x3="3.137821"
                              y3="-2.208485"
                              z3="3.104608"/>
                        <atom elementType="C"
                              id="a31"
                              x3="1.427975"
                              y3="-0.466282"
                              z3="4.412679"/>
                        <atom elementType="H"
                              id="a32"
                              x3="0.127805"
                              y3="-0.703906"
                              z3="2.743316"/>
                        <atom elementType="C"
                              id="a33"
                              x3="3.494913"
                              y3="-1.70582"
                              z3="4.351222"/>
                        <atom elementType="H"
                              id="a34"
                              x3="3.790966"
                              y3="-2.936871"
                              z3="2.62957"/>
                        <atom elementType="C"
                              id="a35"
                              x3="2.640607"
                              y3="-0.824464"
                              z3="5.005835"/>
                        <atom elementType="H"
                              id="a36"
                              x3="0.758741"
                              y3="0.193532"
                              z3="4.950277"/>
                        <atom elementType="H"
                              id="a37"
                              x3="4.423455"
                              y3="-2.016293"
                              z3="4.817997"/>
                        <atom elementType="O"
                              id="a38"
                              x3="2.913624"
                              y3="-0.292234"
                              z3="6.218466"/>
                        <atom elementType="H"
                              id="a39"
                              x3="3.743693"
                              y3="-0.633038"
                              z3="6.561732"/>
                     </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 a5" order="S"/>
                        <bond atomRefs2="a3 a6" 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 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" 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="-2.89971"
                              y3="1.691601"
                              z3="1.521993"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-3.651943"
                              y3="1.351239"
                              z3="2.100595"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.711087"
                              y3="3.118893"
                              z3="1.412862"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.797855"
                              y3="3.765126"
                              z3="2.449013"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-2.319333"
                              y3="3.391657"
                              z3="0.431349"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-3.677956"
                              y3="3.614196"
                              z3="1.494123"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-1.663262"
                              y3="4.950388"
                              z3="2.540442"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.019489"
                              y3="0.745368"
                              z3="1.141621"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.809054"
                              y3="1.203106"
                              z3="0.326664"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-2.163497"
                              y3="-0.439329"
                              z3="1.400303"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.011521"
                              y3="0.019422"
                              z3="0.082497"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.217612"
                              y3="1.934154"
                              z3="0.878503"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.133446"
                              y3="1.662964"
                              z3="-0.610112"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.515235"
                              y3="-0.839739"
                              z3="0.267048"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.314261"
                              y3="0.044796"
                              z3="0.063799"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.036945"
                              y3="-1.320188"
                              z3="0.025856"/>
                        <atom elementType="O"
                              id="a17"
                              x3="2.002916"
                              y3="1.061564"
                              z3="0.047002"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.922005"
                              y3="-1.742313"
                              z3="-0.973596"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-1.148536"
                              y3="2.873014"
                              z3="3.224345"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.609332"
                              y3="3.383937"
                              z3="3.843696"/>
                        <atom elementType="N"
                              id="a21"
                              x3="3.474216"
                              y3="-0.934352"
                              z3="0.200341"/>
                        <atom elementType="H"
                              id="a22"
                              x3="4.109742"
                              y3="-1.401571"
                              z3="-0.439459"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.456656"
                              y3="0.105163"
                              z3="0.051472"/>
                        <atom elementType="H"
                              id="a24"
                              x3="3.757767"
                              y3="-1.109697"
                              z3="1.171789"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.611471"
                              y3="-2.330397"
                              z3="1.103896"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.108472"
                              y3="-3.281432"
                              z3="0.898841"/>
                        <atom elementType="H"
                              id="a27"
                              x3="0.541751"
                              y3="-2.518704"
                              z3="1.000798"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.948879"
                              y3="-1.8463"
                              z3="2.492583"/>
                        <atom elementType="C"
                              id="a29"
                              x3="1.099277"
                              y3="-0.974953"
                              z3="3.181901"/>
                        <atom elementType="C"
                              id="a30"
                              x3="3.144369"
                              y3="-2.222694"
                              z3="3.101986"/>
                        <atom elementType="C"
                              id="a31"
                              x3="1.444613"
                              y3="-0.481449"
                              z3="4.424366"/>
                        <atom elementType="H"
                              id="a32"
                              x3="0.139118"
                              y3="-0.704441"
                              z3="2.756989"/>
                        <atom elementType="C"
                              id="a33"
                              x3="3.506747"
                              y3="-1.728439"
                              z3="4.350402"/>
                        <atom elementType="H"
                              id="a34"
                              x3="3.7936"
                              y3="-2.950455"
                              z3="2.620762"/>
                        <atom elementType="C"
                              id="a35"
                              x3="2.657471"
                              y3="-0.847597"
                              z3="5.012246"/>
                        <atom elementType="H"
                              id="a36"
                              x3="0.779645"
                              y3="0.178074"
                              z3="4.967543"/>
                        <atom elementType="H"
                              id="a37"
                              x3="4.435421"
                              y3="-2.044943"
                              z3="4.812807"/>
                        <atom elementType="O"
                              id="a38"
                              x3="2.935602"
                              y3="-0.323422"
                              z3="6.22718"/>
                        <atom elementType="H"
                              id="a39"
                              x3="3.765958"
                              y3="-0.66824"
                              z3="6.565753"/>
                     </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 a5" order="S"/>
                        <bond atomRefs2="a3 a6" 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 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" 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="-2.913882"
                              y3="1.696765"
                              z3="1.516534"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-3.665896"
                              y3="1.35899"
                              z3="2.096835"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.737262"
                              y3="3.123484"
                              z3="1.383529"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.81985"
                              y3="3.793787"
                              z3="2.400402"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-2.358656"
                              y3="3.38547"
                              z3="0.39407"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-3.707686"
                              y3="3.611611"
                              z3="1.467732"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-1.664617"
                              y3="4.979341"
                              z3="2.444781"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.025438"
                              y3="0.752179"
                              z3="1.151809"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.814019"
                              y3="1.209223"
                              z3="0.337964"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-2.16226"
                              y3="-0.430438"
                              z3="1.423649"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.01367"
                              y3="0.026298"
                              z3="0.100089"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.225853"
                              y3="1.943894"
                              z3="0.888779"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.136221"
                              y3="1.665184"
                              z3="-0.601419"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.514952"
                              y3="-0.833272"
                              z3="0.289266"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.311966"
                              y3="0.054329"
                              z3="0.077231"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.036764"
                              y3="-1.309302"
                              z3="0.033755"/>
                        <atom elementType="O"
                              id="a17"
                              x3="1.998779"
                              y3="1.072311"
                              z3="0.057933"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.921023"
                              y3="-1.726246"
                              z3="-0.967799"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-1.196056"
                              y3="2.922507"
                              z3="3.218579"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.654757"
                              y3="3.448118"
                              z3="3.823687"/>
                        <atom elementType="N"
                              id="a21"
                              x3="3.473737"
                              y3="-0.922362"
                              z3="0.207813"/>
                        <atom elementType="H"
                              id="a22"
                              x3="4.108525"
                              y3="-1.384756"
                              z3="-0.436236"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.454544"
                              y3="0.117909"
                              z3="0.064242"/>
                        <atom elementType="H"
                              id="a24"
                              x3="3.759633"
                              y3="-1.103803"
                              z3="1.177522"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.614461"
                              y3="-2.326406"
                              z3="1.106317"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.108127"
                              y3="-3.276992"
                              z3="0.891476"/>
                        <atom elementType="H"
                              id="a27"
                              x3="0.543829"
                              y3="-2.511853"
                              z3="1.007571"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.960761"
                              y3="-1.854614"
                              z3="2.497014"/>
                        <atom elementType="C"
                              id="a29"
                              x3="1.119552"
                              y3="-0.983861"
                              z3="3.197365"/>
                        <atom elementType="C"
                              id="a30"
                              x3="3.156133"
                              y3="-2.244326"
                              z3="3.098232"/>
                        <atom elementType="C"
                              id="a31"
                              x3="1.472496"
                              y3="-0.504895"
                              z3="4.443428"/>
                        <atom elementType="H"
                              id="a32"
                              x3="0.159915"
                              y3="-0.702338"
                              z3="2.778181"/>
                        <atom elementType="C"
                              id="a33"
                              x3="3.526188"
                              y3="-1.76466"
                              z3="4.350041"/>
                        <atom elementType="H"
                              id="a34"
                              x3="3.799067"
                              y3="-2.971067"
                              z3="2.607213"/>
                        <atom elementType="C"
                              id="a35"
                              x3="2.684724"
                              y3="-0.885234"
                              z3="5.023665"/>
                        <atom elementType="H"
                              id="a36"
                              x3="0.814287"
                              y3="0.154076"
                              z3="4.995414"/>
                        <atom elementType="H"
                              id="a37"
                              x3="4.454473"
                              y3="-2.091617"
                              z3="4.8059"/>
                        <atom elementType="O"
                              id="a38"
                              x3="2.970033"
                              y3="-0.375564"
                              z3="6.243037"/>
                        <atom elementType="H"
                              id="a39"
                              x3="3.800091"
                              y3="-0.727865"
                              z3="6.574598"/>
                     </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 a5" order="S"/>
                        <bond atomRefs2="a3 a6" 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 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" 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="-2.919647"
                              y3="1.699573"
                              z3="1.513861"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-3.671368"
                              y3="1.363491"
                              z3="2.095492"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.746729"
                              y3="3.125822"
                              z3="1.371218"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.829014"
                              y3="3.804957"
                              z3="2.381916"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-2.37119"
                              y3="3.382638"
                              z3="0.379306"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-3.718369"
                              y3="3.611859"
                              z3="1.454602"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-1.662752"
                              y3="4.989646"
                              z3="2.406548"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.028169"
                              y3="0.755265"
                              z3="1.155821"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.816726"
                              y3="1.211384"
                              z3="0.34143"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-2.162245"
                              y3="-0.426245"
                              z3="1.433607"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.014799"
                              y3="0.028902"
                              z3="0.106925"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.229629"
                              y3="1.948524"
                              z3="0.890214"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.138859"
                              y3="1.66428"
                              z3="-0.599471"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.51525"
                              y3="-0.831135"
                              z3="0.29593"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.310839"
                              y3="0.058099"
                              z3="0.083169"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.036258"
                              y3="-1.305055"
                              z3="0.036686"/>
                        <atom elementType="O"
                              id="a17"
                              x3="1.996906"
                              y3="1.076518"
                              z3="0.064443"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.91899"
                              y3="-1.720199"
                              z3="-0.96546"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-1.220323"
                              y3="2.942242"
                              z3="3.220084"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.678746"
                              y3="3.473064"
                              z3="3.820378"/>
                        <atom elementType="N"
                              id="a21"
                              x3="3.473516"
                              y3="-0.91826"
                              z3="0.209005"/>
                        <atom elementType="H"
                              id="a22"
                              x3="4.10694"
                              y3="-1.379913"
                              z3="-0.436948"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.454802"
                              y3="0.122012"
                              z3="0.0669"/>
                        <atom elementType="H"
                              id="a24"
                              x3="3.761222"
                              y3="-1.101508"
                              z3="1.177858"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.61625"
                              y3="-2.324564"
                              z3="1.107769"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.108846"
                              y3="-3.274844"
                              z3="0.889094"/>
                        <atom elementType="H"
                              id="a27"
                              x3="0.545259"
                              y3="-2.509318"
                              z3="1.011449"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.966534"
                              y3="-1.857198"
                              z3="2.498967"/>
                        <atom elementType="C"
                              id="a29"
                              x3="1.128844"
                              y3="-0.986424"
                              z3="3.203527"/>
                        <atom elementType="C"
                              id="a30"
                              x3="3.161658"
                              y3="-2.252406"
                              z3="3.097033"/>
                        <atom elementType="C"
                              id="a31"
                              x3="1.484522"
                              y3="-0.51361"
                              z3="4.451165"/>
                        <atom elementType="H"
                              id="a32"
                              x3="0.169717"
                              y3="-0.700114"
                              z3="2.786329"/>
                        <atom elementType="C"
                              id="a33"
                              x3="3.53444"
                              y3="-1.778976"
                              z3="4.350394"/>
                        <atom elementType="H"
                              id="a34"
                              x3="3.802052"
                              y3="-2.978796"
                              z3="2.602205"/>
                        <atom elementType="C"
                              id="a35"
                              x3="2.696005"
                              y3="-0.900321"
                              z3="5.028771"/>
                        <atom elementType="H"
                              id="a36"
                              x3="0.829007"
                              y3="0.145198"
                              z3="5.006556"/>
                        <atom elementType="H"
                              id="a37"
                              x3="4.462298"
                              y3="-2.110463"
                              z3="4.803867"/>
                        <atom elementType="O"
                              id="a38"
                              x3="2.983736"
                              y3="-0.397083"
                              z3="6.250225"/>
                        <atom elementType="H"
                              id="a39"
                              x3="3.813207"
                              y3="-0.753035"
                              z3="6.579334"/>
                     </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 a5" order="S"/>
                        <bond atomRefs2="a3 a6" 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 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" 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="-2.912966"
                              y3="1.696133"
                              z3="1.522267"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-3.660514"
                              y3="1.361096"
                              z3="2.109843"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.732757"
                              y3="3.122166"
                              z3="1.386105"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.800389"
                              y3="3.789162"
                              z3="2.391515"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-2.366079"
                              y3="3.38281"
                              z3="0.391972"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-3.700645"
                              y3="3.613425"
                              z3="1.48269"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-1.608261"
                              y3="4.970105"
                              z3="2.406987"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.026416"
                              y3="0.750331"
                              z3="1.155726"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.820391"
                              y3="1.205962"
                              z3="0.332953"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-2.161087"
                              y3="-0.431502"
                              z3="1.431523"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.016775"
                              y3="0.024772"
                              z3="0.097456"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.230712"
                              y3="1.946354"
                              z3="0.874473"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.149827"
                              y3="1.654645"
                              z3="-0.6075"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.516198"
                              y3="-0.836406"
                              z3="0.283535"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.309025"
                              y3="0.055891"
                              z3="0.077646"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.036751"
                              y3="-1.306099"
                              z3="0.032713"/>
                        <atom elementType="O"
                              id="a17"
                              x3="1.993487"
                              y3="1.075367"
                              z3="0.062233"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.921001"
                              y3="-1.722916"
                              z3="-0.968919"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-1.212512"
                              y3="2.920157"
                              z3="3.237925"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.661539"
                              y3="3.443899"
                              z3="3.835865"/>
                        <atom elementType="N"
                              id="a21"
                              x3="3.473289"
                              y3="-0.916761"
                              z3="0.205813"/>
                        <atom elementType="H"
                              id="a22"
                              x3="4.107968"
                              y3="-1.378597"
                              z3="-0.438781"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.453371"
                              y3="0.123172"
                              z3="0.062454"/>
                        <atom elementType="H"
                              id="a24"
                              x3="3.760409"
                              y3="-1.097704"
                              z3="1.17524"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.617624"
                              y3="-2.324693"
                              z3="1.105081"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.11434"
                              y3="-3.27364"
                              z3="0.889818"/>
                        <atom elementType="H"
                              id="a27"
                              x3="0.547561"
                              y3="-2.513493"
                              z3="1.006183"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.961968"
                              y3="-1.852765"
                              z3="2.496228"/>
                        <atom elementType="C"
                              id="a29"
                              x3="1.116983"
                              y3="-0.986124"
                              z3="3.197115"/>
                        <atom elementType="C"
                              id="a30"
                              x3="3.158171"
                              y3="-2.239092"
                              z3="3.097914"/>
                        <atom elementType="C"
                              id="a31"
                              x3="1.466607"
                              y3="-0.508578"
                              z3="4.444648"/>
                        <atom elementType="H"
                              id="a32"
                              x3="0.156951"
                              y3="-0.707077"
                              z3="2.77716"/>
                        <atom elementType="C"
                              id="a33"
                              x3="3.524899"
                              y3="-1.760734"
                              z3="4.351203"/>
                        <atom elementType="H"
                              id="a34"
                              x3="3.804271"
                              y3="-2.96273"
                              z3="2.606398"/>
                        <atom elementType="C"
                              id="a35"
                              x3="2.679181"
                              y3="-0.886233"
                              z3="5.025875"/>
                        <atom elementType="H"
                              id="a36"
                              x3="0.805282"
                              y3="0.146827"
                              z3="4.997186"/>
                        <atom elementType="H"
                              id="a37"
                              x3="4.453749"
                              y3="-2.085378"
                              z3="4.807609"/>
                        <atom elementType="O"
                              id="a38"
                              x3="2.960748"
                              y3="-0.378724"
                              z3="6.24703"/>
                        <atom elementType="H"
                              id="a39"
                              x3="3.791466"
                              y3="-0.729023"
                              z3="6.579016"/>
                     </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 a5" order="S"/>
                        <bond atomRefs2="a3 a6" 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 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" 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="-2.910105"
                              y3="1.695992"
                              z3="1.526038"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-3.657301"
                              y3="1.361071"
                              z3="2.114132"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.731484"
                              y3="3.121993"
                              z3="1.387587"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.802441"
                              y3="3.792149"
                              z3="2.393953"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-2.362462"
                              y3="3.380941"
                              z3="0.393861"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-3.700156"
                              y3="3.612391"
                              z3="1.480422"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-1.617358"
                              y3="4.974172"
                              z3="2.412167"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.024222"
                              y3="0.750045"
                              z3="1.158383"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.818924"
                              y3="1.205362"
                              z3="0.334402"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-2.158758"
                              y3="-0.431716"
                              z3="1.434649"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.01578"
                              y3="0.024025"
                              z3="0.097987"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.22866"
                              y3="1.945503"
                              z3="0.875644"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.14908"
                              y3="1.654173"
                              z3="-0.605733"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.515222"
                              y3="-0.837086"
                              z3="0.284243"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.310009"
                              y3="0.054818"
                              z3="0.077119"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.03751"
                              y3="-1.307286"
                              z3="0.031644"/>
                        <atom elementType="O"
                              id="a17"
                              x3="1.994669"
                              y3="1.074152"
                              z3="0.061346"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.921874"
                              y3="-1.723677"
                              z3="-0.970185"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-1.208265"
                              y3="2.924538"
                              z3="3.237391"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.659445"
                              y3="3.450072"
                              z3="3.835739"/>
                        <atom elementType="N"
                              id="a21"
                              x3="3.474097"
                              y3="-0.918199"
                              z3="0.204916"/>
                        <atom elementType="H"
                              id="a22"
                              x3="4.108839"
                              y3="-1.380742"
                              z3="-0.439111"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.454576"
                              y3="0.121609"
                              z3="0.060875"/>
                        <atom elementType="H"
                              id="a24"
                              x3="3.760846"
                              y3="-1.098485"
                              z3="1.174577"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.618189"
                              y3="-2.326192"
                              z3="1.10366"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.115453"
                              y3="-3.274925"
                              z3="0.888691"/>
                        <atom elementType="H"
                              id="a27"
                              x3="0.548288"
                              y3="-2.515496"
                              z3="1.003991"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.961266"
                              y3="-1.853867"
                              z3="2.495003"/>
                        <atom elementType="C"
                              id="a29"
                              x3="1.114449"
                              y3="-0.988641"
                              z3="3.195453"/>
                        <atom elementType="C"
                              id="a30"
                              x3="3.157964"
                              y3="-2.23796"
                              z3="3.097136"/>
                        <atom elementType="C"
                              id="a31"
                              x3="1.462937"
                              y3="-0.51004"
                              z3="4.442895"/>
                        <atom elementType="H"
                              id="a32"
                              x3="0.153983"
                              y3="-0.711601"
                              z3="2.775194"/>
                        <atom elementType="C"
                              id="a33"
                              x3="3.523524"
                              y3="-1.758492"
                              z3="4.350355"/>
                        <atom elementType="H"
                              id="a34"
                              x3="3.805427"
                              y3="-2.960727"
                              z3="2.606109"/>
                        <atom elementType="C"
                              id="a35"
                              x3="2.676134"
                              y3="-0.885163"
                              z3="5.024442"/>
                        <atom elementType="H"
                              id="a36"
                              x3="0.800269"
                              y3="0.144313"
                              z3="4.995068"/>
                        <atom elementType="H"
                              id="a37"
                              x3="4.452823"
                              y3="-2.081335"
                              z3="4.807127"/>
                        <atom elementType="O"
                              id="a38"
                              x3="2.956655"
                              y3="-0.376496"
                              z3="6.245365"/>
                        <atom elementType="H"
                              id="a39"
                              x3="3.787916"
                              y3="-0.725192"
                              z3="6.57766"/>
                     </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 a5" order="S"/>
                        <bond atomRefs2="a3 a6" 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 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" 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="-2.910061"
                              y3="1.695378"
                              z3="1.527503"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-3.656212"
                              y3="1.360507"
                              z3="2.116952"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.730277"
                              y3="3.121441"
                              z3="1.390604"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.79412"
                              y3="3.788888"
                              z3="2.392157"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-2.367421"
                              y3="3.382058"
                              z3="0.39505"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-3.697886"
                              y3="3.612474"
                              z3="1.491078"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-1.600552"
                              y3="4.969639"
                              z3="2.404883"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.023884"
                              y3="0.749533"
                              z3="1.160146"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.819123"
                              y3="1.204747"
                              z3="0.335299"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-2.157949"
                              y3="-0.432145"
                              z3="1.436979"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.015942"
                              y3="0.023362"
                              z3="0.099261"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.228725"
                              y3="1.945252"
                              z3="0.875903"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.149658"
                              y3="1.653162"
                              z3="-0.60489"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.514911"
                              y3="-0.837745"
                              z3="0.286749"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.309767"
                              y3="0.054784"
                              z3="0.076235"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.037943"
                              y3="-1.306961"
                              z3="0.030623"/>
                        <atom elementType="O"
                              id="a17"
                              x3="1.993888"
                              y3="1.074462"
                              z3="0.058804"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.9225"
                              y3="-1.723263"
                              z3="-0.971269"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-1.204759"
                              y3="2.92085"
                              z3="3.238492"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.651693"
                              y3="3.445245"
                              z3="3.833928"/>
                        <atom elementType="N"
                              id="a21"
                              x3="3.474308"
                              y3="-0.916945"
                              z3="0.203876"/>
                        <atom elementType="H"
                              id="a22"
                              x3="4.109488"
                              y3="-1.379915"
                              z3="-0.439414"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.454271"
                              y3="0.122689"
                              z3="0.058674"/>
                        <atom elementType="H"
                              id="a24"
                              x3="3.760812"
                              y3="-1.096039"
                              z3="1.173818"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.619481"
                              y3="-2.326414"
                              z3="1.10237"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.118807"
                              y3="-3.274166"
                              z3="0.88782"/>
                        <atom elementType="H"
                              id="a27"
                              x3="0.550027"
                              y3="-2.51767"
                              z3="1.00158"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.960119"
                              y3="-1.853665"
                              z3="2.494149"/>
                        <atom elementType="C"
                              id="a29"
                              x3="1.110499"
                              y3="-0.99119"
                              z3="3.194581"/>
                        <atom elementType="C"
                              id="a30"
                              x3="3.157641"
                              y3="-2.234476"
                              z3="3.096798"/>
                        <atom elementType="C"
                              id="a31"
                              x3="1.457028"
                              y3="-0.511883"
                              z3="4.4423"/>
                        <atom elementType="H"
                              id="a32"
                              x3="0.14932"
                              y3="-0.716744"
                              z3="2.774252"/>
                        <atom elementType="C"
                              id="a33"
                              x3="3.521319"
                              y3="-1.754201"
                              z3="4.350251"/>
                        <atom elementType="H"
                              id="a34"
                              x3="3.807353"
                              y3="-2.955389"
                              z3="2.60599"/>
                        <atom elementType="C"
                              id="a35"
                              x3="2.671193"
                              y3="-0.88337"
                              z3="5.024141"/>
                        <atom elementType="H"
                              id="a36"
                              x3="0.792068"
                              y3="0.140207"
                              z3="4.994372"/>
                        <atom elementType="H"
                              id="a37"
                              x3="4.451354"
                              y3="-2.074436"
                              z3="4.807362"/>
                        <atom elementType="O"
                              id="a38"
                              x3="2.949912"
                              y3="-0.373891"
                              z3="6.245141"/>
                        <atom elementType="H"
                              id="a39"
                              x3="3.782109"
                              y3="-0.720162"
                              z3="6.577649"/>
                     </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 a5" order="S"/>
                        <bond atomRefs2="a3 a6" 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 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" 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="-2.911098"
                              y3="1.695936"
                              z3="1.524803"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-3.658328"
                              y3="1.360925"
                              z3="2.112799"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.731684"
                              y3="3.121965"
                              z3="1.387536"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.799938"
                              y3="3.790277"
                              z3="2.392651"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-2.364797"
                              y3="3.382008"
                              z3="0.393323"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-3.699886"
                              y3="3.612736"
                              z3="1.48342"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-1.609058"
                              y3="4.97143"
                              z3="2.407672"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.024472"
                              y3="0.750238"
                              z3="1.15827"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.818695"
                              y3="1.205772"
                              z3="0.335079"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-2.15893"
                              y3="-0.431555"
                              z3="1.434439"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.015767"
                              y3="0.024328"
                              z3="0.098593"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.228495"
                              y3="1.945586"
                              z3="0.876859"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.148295"
                              y3="1.655219"
                              z3="-0.604942"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.515339"
                              y3="-0.836692"
                              z3="0.28496"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.310012"
                              y3="0.055051"
                              z3="0.077541"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.037341"
                              y3="-1.307095"
                              z3="0.031669"/>
                        <atom elementType="O"
                              id="a17"
                              x3="1.99474"
                              y3="1.074341"
                              z3="0.061704"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.921361"
                              y3="-1.723399"
                              z3="-0.970154"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-1.211011"
                              y3="2.922175"
                              z3="3.239247"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.660445"
                              y3="3.446665"
                              z3="3.836905"/>
                        <atom elementType="N"
                              id="a21"
                              x3="3.474027"
                              y3="-0.918194"
                              z3="0.204522"/>
                        <atom elementType="H"
                              id="a22"
                              x3="4.108504"
                              y3="-1.38059"
                              z3="-0.43987"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.454503"
                              y3="0.121675"
                              z3="0.060781"/>
                        <atom elementType="H"
                              id="a24"
                              x3="3.761121"
                              y3="-1.098754"
                              z3="1.174025"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.618126"
                              y3="-2.325999"
                              z3="1.103702"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.115397"
                              y3="-3.274729"
                              z3="0.888727"/>
                        <atom elementType="H"
                              id="a27"
                              x3="0.548241"
                              y3="-2.515423"
                              z3="1.004117"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.961262"
                              y3="-1.853533"
                              z3="2.494976"/>
                        <atom elementType="C"
                              id="a29"
                              x3="1.114104"
                              y3="-0.988728"
                              z3="3.195549"/>
                        <atom elementType="C"
                              id="a30"
                              x3="3.15812"
                              y3="-2.237208"
                              z3="3.097051"/>
                        <atom elementType="C"
                              id="a31"
                              x3="1.462386"
                              y3="-0.510083"
                              z3="4.443025"/>
                        <atom elementType="H"
                              id="a32"
                              x3="0.15345"
                              y3="-0.712113"
                              z3="2.775428"/>
                        <atom elementType="C"
                              id="a33"
                              x3="3.523554"
                              y3="-1.757591"
                              z3="4.350255"/>
                        <atom elementType="H"
                              id="a34"
                              x3="3.805816"
                              y3="-2.959761"
                              z3="2.606012"/>
                        <atom elementType="C"
                              id="a35"
                              x3="2.675843"
                              y3="-0.884622"
                              z3="5.024421"/>
                        <atom elementType="H"
                              id="a36"
                              x3="0.799322"
                              y3="0.143772"
                              z3="4.995322"/>
                        <atom elementType="H"
                              id="a37"
                              x3="4.453009"
                              y3="-2.080055"
                              z3="4.806975"/>
                        <atom elementType="O"
                              id="a38"
                              x3="2.956275"
                              y3="-0.375837"
                              z3="6.245314"/>
                        <atom elementType="H"
                              id="a39"
                              x3="3.787757"
                              y3="-0.724132"
                              z3="6.577494"/>
                     </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 a5" order="S"/>
                        <bond atomRefs2="a3 a6" 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 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" 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="-2.91104"
                              y3="1.695708"
                              z3="1.525287"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-3.658266"
                              y3="1.360588"
                              z3="2.113222"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.731691"
                              y3="3.121778"
                              z3="1.388263"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.798702"
                              y3="3.789972"
                              z3="2.392277"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-2.366222"
                              y3="3.382135"
                              z3="0.393601"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-3.699761"
                              y3="3.612514"
                              z3="1.485661"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-1.607739"
                              y3="4.971117"
                              z3="2.407023"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.024648"
                              y3="0.749973"
                              z3="1.158239"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.818948"
                              y3="1.205631"
                              z3="0.335032"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-2.15913"
                              y3="-0.431852"
                              z3="1.434241"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.01586"
                              y3="0.024295"
                              z3="0.098461"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.228859"
                              y3="1.945444"
                              z3="0.87692"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.148569"
                              y3="1.65504"
                              z3="-0.605001"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.51523"
                              y3="-0.836812"
                              z3="0.284968"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.309909"
                              y3="0.05514"
                              z3="0.077021"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.037413"
                              y3="-1.306963"
                              z3="0.031492"/>
                        <atom elementType="O"
                              id="a17"
                              x3="1.994527"
                              y3="1.074498"
                              z3="0.06073"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.921483"
                              y3="-1.723422"
                              z3="-0.970274"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-1.208825"
                              y3="2.921927"
                              z3="3.238259"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.657613"
                              y3="3.446554"
                              z3="3.835207"/>
                        <atom elementType="N"
                              id="a21"
                              x3="3.474019"
                              y3="-0.917783"
                              z3="0.204417"/>
                        <atom elementType="H"
                              id="a22"
                              x3="4.10869"
                              y3="-1.380458"
                              z3="-0.439586"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.454409"
                              y3="0.122004"
                              z3="0.060134"/>
                        <atom elementType="H"
                              id="a24"
                              x3="3.760921"
                              y3="-1.097827"
                              z3="1.174071"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.618447"
                              y3="-2.325856"
                              z3="1.103618"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.116302"
                              y3="-3.274324"
                              z3="0.888838"/>
                        <atom elementType="H"
                              id="a27"
                              x3="0.548667"
                              y3="-2.515759"
                              z3="1.003763"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.961016"
                              y3="-1.853351"
                              z3="2.495013"/>
                        <atom elementType="C"
                              id="a29"
                              x3="1.113547"
                              y3="-0.988949"
                              z3="3.195678"/>
                        <atom elementType="C"
                              id="a30"
                              x3="3.157971"
                              y3="-2.236705"
                              z3="3.097135"/>
                        <atom elementType="C"
                              id="a31"
                              x3="1.461611"
                              y3="-0.510412"
                              z3="4.443267"/>
                        <atom elementType="H"
                              id="a32"
                              x3="0.152841"
                              y3="-0.712497"
                              z3="2.77557"/>
                        <atom elementType="C"
                              id="a33"
                              x3="3.523168"
                              y3="-1.757236"
                              z3="4.350451"/>
                        <atom elementType="H"
                              id="a34"
                              x3="3.805943"
                              y3="-2.958957"
                              z3="2.606015"/>
                        <atom elementType="C"
                              id="a35"
                              x3="2.675122"
                              y3="-0.884675"
                              z3="5.024715"/>
                        <atom elementType="H"
                              id="a36"
                              x3="0.798347"
                              y3="0.143171"
                              z3="4.995631"/>
                        <atom elementType="H"
                              id="a37"
                              x3="4.452692"
                              y3="-2.079491"
                              z3="4.807179"/>
                        <atom elementType="O"
                              id="a38"
                              x3="2.955268"
                              y3="-0.37603"
                              z3="6.245732"/>
                        <atom elementType="H"
                              id="a39"
                              x3="3.786824"
                              y3="-0.724125"
                              z3="6.577933"/>
                     </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 a5" order="S"/>
                        <bond atomRefs2="a3 a6" 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 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" 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="-2.910897"
                              y3="1.695705"
                              z3="1.525426"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-3.658151"
                              y3="1.360612"
                              z3="2.113342"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.731365"
                              y3="3.121765"
                              z3="1.388537"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-1.798186"
                              y3="3.789665"
                              z3="2.392578"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-2.365915"
                              y3="3.382214"
                              z3="0.393893"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-3.699369"
                              y3="3.612609"
                              z3="1.486061"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-1.606645"
                              y3="4.970718"
                              z3="2.407178"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-2.024492"
                              y3="0.749962"
                              z3="1.158448"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.818735"
                              y3="1.205578"
                              z3="0.335289"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-2.159025"
                              y3="-0.43187"
                              z3="1.434404"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.015798"
                              y3="0.024154"
                              z3="0.098668"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.228556"
                              y3="1.945285"
                              z3="0.87723"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.148275"
                              y3="1.65514"
                              z3="-0.604699"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.515232"
                              y3="-0.836899"
                              z3="0.285254"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.309963"
                              y3="0.054981"
                              z3="0.076981"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.03745"
                              y3="-1.307115"
                              z3="0.031334"/>
                        <atom elementType="O"
                              id="a17"
                              x3="1.994582"
                              y3="1.074338"
                              z3="0.0606"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.921507"
                              y3="-1.723538"
                              z3="-0.970446"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-1.208883"
                              y3="2.921454"
                              z3="3.238794"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-0.65754"
                              y3="3.445868"
                              z3="3.835805"/>
                        <atom elementType="N"
                              id="a21"
                              x3="3.47407"
                              y3="-0.917948"
                              z3="0.204199"/>
                        <atom elementType="H"
                              id="a22"
                              x3="4.108718"
                              y3="-1.380697"
                              z3="-0.439773"/>
                        <atom elementType="H"
                              id="a23"
                              x3="3.454475"
                              y3="0.121825"
                              z3="0.059837"/>
                        <atom elementType="H"
                              id="a24"
                              x3="3.760984"
                              y3="-1.097902"
                              z3="1.173865"/>
                        <atom elementType="C"
                              id="a25"
                              x3="1.618501"
                              y3="-2.326028"
                              z3="1.103444"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.116466"
                              y3="-3.274455"
                              z3="0.888731"/>
                        <atom elementType="H"
                              id="a27"
                              x3="0.548754"
                              y3="-2.516063"
                              z3="1.003504"/>
                        <atom elementType="C"
                              id="a28"
                              x3="1.960895"
                              y3="-1.853377"
                              z3="2.494834"/>
                        <atom elementType="C"
                              id="a29"
                              x3="1.113122"
                              y3="-0.989171"
                              z3="3.195381"/>
                        <atom elementType="C"
                              id="a30"
                              x3="3.157931"
                              y3="-2.236311"
                              z3="3.097058"/>
                        <atom elementType="C"
                              id="a31"
                              x3="1.460974"
                              y3="-0.510382"
                              z3="4.442929"/>
                        <atom elementType="H"
                              id="a32"
                              x3="0.152342"
                              y3="-0.713075"
                              z3="2.775213"/>
                        <atom elementType="C"
                              id="a33"
                              x3="3.522921"
                              y3="-1.756579"
                              z3="4.350338"/>
                        <atom elementType="H"
                              id="a34"
                              x3="3.806143"
                              y3="-2.958436"
                              z3="2.606063"/>
                        <atom elementType="C"
                              id="a35"
                              x3="2.674585"
                              y3="-0.884188"
                              z3="5.024461"/>
                        <atom elementType="H"
                              id="a36"
                              x3="0.797462"
                              y3="0.143049"
                              z3="4.995178"/>
                        <atom elementType="H"
                              id="a37"
                              x3="4.45252"
                              y3="-2.078498"
                              z3="4.80715"/>
                        <atom elementType="O"
                              id="a38"
                              x3="2.95454"
                              y3="-0.375293"
                              z3="6.245419"/>
                        <atom elementType="H"
                              id="a39"
                              x3="3.786192"
                              y3="-0.723092"
                              z3="6.577692"/>
                     </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 a5" order="S"/>
                        <bond atomRefs2="a3 a6" 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 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" 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">-1047.216325318047</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.222024364169</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.222135260485</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.222183772543</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.222213146583</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.222258227326</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.222279656484</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.222298125458</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.222306171724</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.222312219089</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.222313094983</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.222313352383</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.222314219582</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.222313667868</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.222313710405</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.222313841928</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.222313786566</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">0.323135 0.008017 -0.046085 -0.421080 0.044655 0.050951 0.131786 -0.362043 -0.027246 0.067402 0.343297 0.036606 0.038602 -0.016244 -0.345933 -0.034006 0.115840 0.044194 0.325610 -0.065371 0.580383 0.039526 -0.010011 0.040565 -0.008184 0.043726 0.046839 -0.110159 0.008640 -0.030167 0.009345 0.028797 -0.019654 0.026019 -0.187578 0.031866 0.025373 0.353850 -0.081262</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">7.1801 0.7963 6.1122 5.7083 0.8781 0.8401 8.2733 5.7307 6.0736 8.3853 7.1779 0.8708 0.8582 0.8074 5.7624 6.0000 8.3744 0.8363 8.2909 0.7559 7.0914 0.7683 0.7661 0.7784 6.2354 0.8588 0.8645 5.9246 6.1457 6.2804 6.1420 0.8700 6.1284 0.8325 5.8101 0.8649 0.8787 8.2754 0.7723</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">-0.1801 0.2037 -0.1122 0.2917 0.1219 0.1599 -0.2733 0.2693 -0.0736 -0.3853 -0.1779 0.1292 0.1418 0.1926 0.2376 -0.0000 -0.3744 0.1637 -0.2909 0.2441 -0.0914 0.2317 0.2339 0.2216 -0.2354 0.1412 0.1355 0.0754 -0.1457 -0.2804 -0.1420 0.1300 -0.1284 0.1675 0.1899 0.1351 0.1213 -0.2754 0.2277</array>
                     <array dataType="xsd:double" dictRef="o:va" size="39">3.1875 1.0038 3.8533 4.2629 1.0015 1.0001 2.2360 4.2420 3.8322 2.1166 3.2845 1.0269 0.9958 1.0454 4.2184 3.9160 2.1568 0.9916 2.1514 1.0110 3.5534 0.9753 1.0537 1.0237 3.9030 1.0021 1.0081 3.5044 4.0089 4.0030 3.9952 1.0318 3.9590 0.9962 4.0932 1.0122 1.0045 2.2282 1.0167</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="39">3.1875 1.0038 3.8533 4.2629 1.0015 1.0001 2.2360 4.2420 3.8322 2.1166 3.2845 1.0269 0.9958 1.0454 4.2184 3.9160 2.1568 0.9916 2.1514 1.0110 3.5534 0.9753 1.0537 1.0237 3.9030 1.0021 1.0081 3.5044 4.0089 4.0030 3.9952 1.0318 3.9590 0.9962 4.0932 1.0122 1.0045 2.2282 1.0167</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="41">0.9402 0.9253 1.3067 0.9210 0.9724 0.9768 2.1495 1.1678 0.9311 1.9267 0.9225 0.9655 0.9710 0.9136 1.3825 0.9387 1.8345 0.9867 0.9003 0.9462 0.1064 0.2113 0.9420 0.9384 0.8083 0.9100 1.0054 1.0161 0.7939 1.3577 1.3186 1.5289 0.9568 1.4919 0.9392 1.3778 0.9601 1.3918 0.9444 1.1844 0.9798</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="41">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 15 27 16 22 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">-0.180087 0.203728 -0.112156 0.291743 0.121871 0.159934 -0.273319 0.269329 -0.073623 -0.385292 -0.177927 0.129208 0.141829 0.192587 0.237647 -0.000038 -0.374358 0.163690 -0.290895 0.244125 -0.091404 0.231686 0.233905 0.221560 -0.235380 0.141235 0.135506 0.075422 -0.145733 -0.280404 -0.142033 0.129985 -0.128409 0.167497 0.189900 0.135074 0.121306 -0.275388 0.227676</array>
                  </module>
               </module>
               <module cmlx:templateRef="irspectrum">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="111">6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116</array>
                  <array dataType="xsd:double" dictRef="cc:frequency" size="111">40.84 65.10 73.03 94.04 102.67 112.74 128.97 135.96 142.94 156.30 190.21 216.40 252.01 268.97 316.28 317.54 367.78 387.02 416.17 432.88 445.84 453.94 461.43 490.67 531.34 544.04 566.25 583.36 592.87 598.88 609.66 622.80 640.45 655.35 688.09 739.09 746.25 759.68 789.86 796.30 815.97 840.79 844.10 854.69 893.50 907.83 923.48 942.57 990.19 1007.35 1010.10 1028.00 1043.17 1050.29 1053.13 1126.33 1138.78 1142.47 1157.01 1162.76 1183.39 1209.19 1213.29 1233.92 1247.21 1284.20 1295.65 1303.80 1313.08 1324.50 1335.30 1344.39 1378.26 1386.90 1390.01 1400.04 1406.53 1428.59 1457.88 1482.36 1494.71 1508.37 1513.98 1522.60 1559.48 1589.54 1611.98 1619.81 1658.02 1685.87 1709.48 1719.84 1811.86 2646.88 2977.29 2988.68 3001.14 3024.35 3031.08 3047.98 3062.94 3068.68 3104.85 3120.50 3136.00 3191.06 3349.48 3442.80 3494.53 3606.74 3689.21</array>
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               </module>
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                        id="a38"
                        x3="2.954768"
                        y3="-0.375301"
                        z3="6.245383"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.786386"
                        y3="-0.723178"
                        z3="6.577656"/>
               </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 a5" order="S"/>
                  <bond atomRefs2="a3 a6" 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 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" 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="totalenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:totalener" units="nonsi:hartree">-1047.13322424</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">1747.21115277</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-2794.34437701</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-4878.47376225</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2084.12938524</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2089.11121847</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1041.97799423</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00494754</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">78.000041933109</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">78.000041933109</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">156.000083866218</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-91.587078315792</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-6.615059795082</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-98.202138110874</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">-1046.87645776</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1046.87551355</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1046.87551355</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.06381433</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-1046.93932788</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.27699744</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">-1046.87825348</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1046.87730927</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="903">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902</array>
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                            dictRef="cc:energy"
                            size="903"
                            units="nonsi:electronvolt">-527.1944 -526.6475 -526.3902 -525.4250 -525.4052 -399.4122 -396.9025 -396.2506 -286.7021 -286.1477 -285.8905 -285.8489 -284.5664 -284.3701 -284.1885 -284.0067 -283.3035 -283.2518 -282.9975 -282.9005 -282.7186 -36.8928 -36.6767 -35.6305 -35.5601 -34.9345 -34.3385 -33.0759 -32.4083 -30.7113 -29.3947 -27.8425 -27.4792 -27.1922 -26.8937 -25.4905 -23.8983 -23.8527 -23.7405 -23.3824 -23.1762 -22.9139 -22.5722 -21.4568 -21.2848 -20.7873 -20.5709 -20.2644 -19.9395 -19.8226 -19.5553 -19.3295 -19.1138 -18.9455 -18.7914 -18.5104 -18.3879 -17.9636 -17.9012 -17.8016 -17.5996 -17.4661 -17.3313 -16.9663 -16.8557 -16.6514 -16.5351 -15.9899 -15.5932 -15.3391 -14.7080 -14.6446 -14.2282 -14.0654 -13.5820 -12.9913 -12.8847 -11.9282 -1.8826 -1.7994 -1.3977 -0.9495 -0.4783 -0.3899 -0.1604 -0.0259 0.2227 0.4026 0.4825 0.6858 0.8126 1.1407 1.1803 1.4126 1.6244 1.7339 2.0349 2.2269 2.2905 2.6335 2.6973 2.8163 2.8795 3.1369 3.2504 3.2817 3.6026 3.7065 3.8001 4.0509 4.1322 4.2694 4.6221 4.7622 4.8409 5.0053 5.2186 5.2574 5.5543 5.7513 5.8526 5.9821 6.1871 6.4669 6.4984 6.6409 6.7558 6.9333 7.0257 7.2045 7.2212 7.5407 7.6715 7.8291 7.8988 8.0087 8.2269 8.2800 8.3535 8.5046 8.6630 8.8200 8.8724 8.9702 9.0564 9.1636 9.2330 9.2830 9.4933 9.5747 9.7018 9.9001 9.9496 10.0222 10.1459 10.2926 10.3512 10.4689 10.6588 10.7506 11.0317 11.1465 11.1930 11.3191 11.4812 11.6924 11.7732 11.8383 11.9202 12.1473 12.2749 12.3818 12.5391 12.6134 12.7092 12.8643 12.9879 13.1043 13.2859 13.3573 13.4943 13.5927 13.9044 13.9679 14.0341 14.1055 14.4496 14.6074 14.6622 14.7633 14.7864 15.1604 15.3521 15.4765 15.8350 15.8732 16.2898 16.3471 16.5440 16.6144 16.7911 17.0063 17.1069 17.3293 17.5092 17.6511 17.9042 18.0443 18.2111 18.3419 18.6021 18.6467 18.7901 19.0495 19.1302 19.2526 19.3964 19.4975 19.8905 20.0981 20.2104 20.5196 20.5865 20.8059 21.1170 21.2217 21.4232 21.6533 21.7885 21.8099 22.1684 22.3412 22.4538 22.7261 22.8894 23.0077 23.0274 23.2411 23.4842 23.6698 23.7703 24.0084 24.3235 24.5215 24.6011 24.7103 25.0280 25.1405 25.4156 25.4811 25.5673 26.1363 26.1759 26.3333 26.4018 26.6089 26.6450 26.7470 27.0161 27.1610 27.4207 27.5760 27.7723 27.7908 27.9271 28.1866 28.3543 28.5600 28.7623 28.8592 29.0051 29.2205 29.4640 29.5158 29.9201 30.1473 30.2293 30.4264 30.6978 30.7899 31.0681 31.2220 31.3952 31.5946 31.7668 31.9100 32.1475 32.2656 32.4967 32.7625 32.9268 32.9810 33.2102 33.2842 33.4643 33.7039 33.9857 34.0881 34.1818 34.3509 34.6483 34.7764 34.9330 35.3520 35.4552 35.6576 35.8462 36.0050 36.3422 36.5499 36.8723 36.9824 37.1006 37.1914 37.3122 37.4324 37.5991 37.9747 38.0734 38.2547 38.3733 38.5616 38.7271 38.8730 38.9866 39.2038 39.3804 39.3994 39.6420 39.9932 40.1898 40.2084 40.3765 40.6575 40.9472 41.0761 41.2557 41.2632 41.5647 41.7224 41.9925 42.3834 42.5263 42.6300 42.7751 43.1809 43.4271 43.4736 43.7773 43.9250 44.2858 44.5293 44.7040 44.9290 44.9915 45.4030 45.6650 45.7523 45.8910 46.0498 46.2083 46.4989 46.8850 47.1004 47.4414 47.5683 47.7707 48.0544 48.4991 48.5524 48.8956 49.2544 49.5064 50.0374 50.3122 50.5060 50.6625 50.8507 51.2244 51.2800 51.6490 51.9234 52.1928 52.5162 52.7184 52.7782 53.1141 53.3739 53.5230 53.6850 54.1539 54.2765 54.5245 55.1351 55.3470 55.4461 55.6762 56.0007 56.2130 56.4387 56.6116 56.8729 57.1499 57.5951 57.7490 58.0938 58.6027 59.1844 59.3461 59.4642 59.6648 59.9374 60.2180 60.4843 61.2509 61.3326 61.4935 61.7290 61.9314 62.2921 62.3450 62.5599 62.9522 63.4726 63.8249 64.3185 64.9068 65.3620 65.4905 65.8829 65.9259 66.2249 66.6264 66.8654 67.2047 67.6446 68.0213 68.3052 68.8023 69.1146 69.6826 69.8536 70.1790 70.5611 70.6395 70.8907 71.2025 71.2369 71.6315 71.8443 72.1501 72.2829 72.4412 72.5102 73.0487 73.1304 73.5012 73.6413 73.9697 74.1376 74.3034 74.6456 74.6764 75.0025 75.3029 75.3724 75.4260 75.8398 75.9556 76.4326 76.5098 76.8022 77.0364 77.0758 77.3001 77.5059 77.7758 78.0493 78.1654 78.3137 78.4192 78.5810 78.7090 79.0423 79.1252 79.2538 79.4321 79.5675 79.7964 80.1208 80.2575 80.4204 80.6146 80.9569 81.0319 81.1727 81.3548 81.6470 81.7746 82.0262 82.2898 82.4241 82.4801 82.7494 82.8693 82.9550 83.0946 83.2523 83.2853 83.5251 83.6684 83.8953 84.1197 84.2520 84.3823 84.5414 84.7833 84.9994 85.0573 85.1293 85.3486 85.4086 85.8435 85.9929 86.2528 86.3903 86.4697 86.6517 86.8638 86.9296 87.1575 87.3914 87.4450 87.7589 87.8409 88.0268 88.1127 88.1770 88.5608 88.6958 88.7870 89.0089 89.2223 89.3548 89.4932 89.6429 89.8124 89.9719 90.1787 90.4225 90.5306 90.7462 90.8484 91.1250 91.1724 91.3485 91.7996 91.8894 92.0400 92.1695 92.2807 92.4736 92.5533 92.7432 92.8501 92.8826 93.1073 93.4099 93.6795 94.0633 94.1915 94.2703 94.3558 94.5195 94.5702 94.8136 95.0749 95.1024 95.3888 95.5404 95.6016 96.0162 96.1688 96.2684 96.4329 96.6777 96.9215 97.0331 97.1835 97.2621 97.5945 97.6554 97.8453 98.4124 98.5546 98.7182 99.0314 99.1083 99.3162 99.5108 99.6596 99.9064 100.0878 100.2982 100.7027 100.7343 101.0651 101.1958 101.3672 101.4156 101.6743 102.2208 102.3847 102.5296 102.8349 102.9754 103.2158 103.3709 103.7268 103.8421 103.9950 104.3150 104.3679 104.4893 104.7126 104.7813 105.0153 105.1525 105.3171 105.6555 105.8039 105.9277 106.2559 106.6619 106.8375 107.0781 107.2556 107.5262 107.7476 107.9163 108.0294 108.1872 108.5737 108.6683 108.9220 109.0726 109.2562 109.3785 109.6539 109.7962 109.9461 110.0802 110.5101 110.8121 111.2481 111.5624 111.7215 111.8250 111.9529 112.0929 112.4888 112.5515 112.7242 113.1224 113.5195 113.6056 113.6651 113.8767 114.0560 114.1368 114.5910 114.7285 114.8948 115.2374 115.4459 115.5690 115.6847 115.9695 116.1714 116.4006 116.4701 116.5499 116.6551 116.8732 117.0883 117.1900 117.4429 117.6769 117.9323 118.1663 118.4635 118.6543 119.0792 119.2247 119.4596 119.5568 119.8634 120.3459 120.7855 121.0278 121.5615 121.6551 121.8154 122.1625 122.6406 122.9485 123.2859 123.8934 124.1812 124.5721 124.6117 124.8446 125.2955 125.6985 125.9666 126.1749 126.3142 126.7862 127.0037 127.1099 127.4533 127.6804 127.9483 128.3040 128.7466 128.7795 128.9085 129.1094 129.3357 129.7240 129.9937 130.4243 130.4786 130.8885 131.1217 131.2347 131.4427 131.9557 132.5033 132.6926 133.2449 133.5116 133.6879 133.7568 134.5410 134.6350 134.8836 135.0160 135.3837 135.5879 136.1342 136.2842 136.4320 137.0048 137.2640 137.4558 138.0908 138.6341 138.9512 139.0417 139.6717 140.0897 140.2070 140.3607 140.5577 140.6970 141.0105 141.2599 141.3135 141.5720 142.1214 142.3203 143.3881 143.5762 143.6440 143.9483 144.2350 144.7113 145.0507 145.3064 145.3321 145.6112 145.7291 145.9542 146.2755 146.7554 147.2334 147.6640 147.9995 148.1780 148.6943 149.1478 149.2900 149.6644 149.9499 150.1614 150.3551 150.8803 151.2579 151.4063 151.6066 152.0054 152.1141 152.9033 153.2692 153.4564 153.5572 153.8554 154.1229 154.3020 154.5643 154.9001 155.5751 155.9314 156.2063 156.6970 157.1795 157.6548 157.9070 158.4661 159.1937 159.2522 160.2906 160.9464 161.3703 161.9784 162.7088 163.5496 163.6395 164.0821 164.3206 164.5797 167.6394 167.9843 168.2045 168.4127 169.1156 170.7238 171.4735 172.5818 173.3065 173.5249 173.8274 174.2557 175.1528 175.5301 175.6969 175.8208 176.6968 176.8173 177.3771 178.0608 178.2642 179.6131 179.7465 179.9782 180.0754 182.3116 182.4320 183.3888 184.0785 184.8699 185.2739 185.5974 185.9600 186.0951 186.7398 186.8095 187.4173 188.5653 189.4528 192.8577 193.0306 193.7343 194.0861 196.0244 196.2314 197.5560 202.9147 204.2004 204.7206 204.8306 617.3455 625.5387 627.7194 631.1509 631.7617 633.4467 633.7623 635.2315 636.4486 637.7880 638.8957 641.2952 653.9117 894.6147 898.4599 898.8386 1193.4327 1195.5628 1195.9389 1196.8888 1199.5310</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">-0.177678 0.199523 -0.107470 0.276957 0.125594 0.150727 -0.270349 0.263557 -0.082243 -0.374954 -0.172332 0.132048 0.140202 0.184500 0.240850 -0.010912 -0.375559 0.159520 -0.277462 0.235528 -0.056628 0.229709 0.229233 0.221951 -0.232098 0.140831 0.135160 0.074488 -0.143306 -0.277444 -0.126976 0.115974 -0.122507 0.162751 0.182657 0.137451 0.120197 -0.269716 0.218229</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">0.337209 -0.003399 -0.044745 -0.445912 0.039898 0.047171 0.140817 -0.381659 -0.021171 0.080126 0.357500 0.035196 0.033472 -0.026287 -0.374888 -0.030993 0.113525 0.040345 0.351696 -0.082814 0.613940 0.039198 0.004035 0.038252 -0.000575 0.039781 0.042671 -0.112546 0.010591 -0.027229 0.016255 0.026876 -0.014693 0.022656 -0.188437 0.030948 0.022530 0.371835 -0.101172</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">7.1777 0.8005 6.1075 5.7230 0.8744 0.8493 8.2703 5.7364 6.0822 8.3750 7.1723 0.8680 0.8598 0.8155 5.7591 6.0109 8.3756 0.8405 8.2775 0.7645 7.0566 0.7703 0.7708 0.7780 6.2321 0.8592 0.8648 5.9255 6.1433 6.2774 6.1270 0.8840 6.1225 0.8372 5.8173 0.8625 0.8798 8.2697 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">-0.1777 0.1995 -0.1075 0.2770 0.1256 0.1507 -0.2703 0.2636 -0.0822 -0.3750 -0.1723 0.1320 0.1402 0.1845 0.2409 -0.0109 -0.3756 0.1595 -0.2775 0.2355 -0.0566 0.2297 0.2292 0.2220 -0.2321 0.1408 0.1352 0.0745 -0.1433 -0.2774 -0.1270 0.1160 -0.1225 0.1628 0.1827 0.1375 0.1202 -0.2697 0.2182</array>
                     <array dataType="xsd:double" dictRef="o:va" size="39">3.1896 1.0085 3.8542 4.2904 1.0077 0.9997 2.2398 4.2577 3.8388 2.1272 3.2818 1.0232 0.9988 1.0473 4.2410 3.9216 2.1503 0.9957 2.1732 1.0181 3.5834 0.9768 1.0440 1.0213 3.8936 1.0042 1.0106 3.4753 4.0230 4.0042 3.9991 1.0378 3.9653 0.9989 4.1087 1.0096 1.0058 2.2331 1.0250</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="39">3.1896 1.0085 3.8542 4.2904 1.0077 0.9997 2.2398 4.2577 3.8388 2.1272 3.2818 1.0232 0.9988 1.0473 4.2410 3.9216 2.1503 0.9957 2.1732 1.0181 3.5834 0.9768 1.0440 1.0213 3.8936 1.0042 1.0106 3.4753 4.0230 4.0042 3.9991 1.0378 3.9653 0.9989 4.1087 1.0096 1.0058 2.2331 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="41">0.9455 0.9318 1.3051 0.9178 0.9798 0.9741 2.1543 1.1932 0.9295 1.9577 0.9216 0.9674 0.9732 0.9261 1.3702 0.9469 1.8748 0.9953 0.8884 0.9429 0.1042 0.1647 0.9497 0.9413 0.8443 0.9145 1.0097 1.0181 0.7916 1.3540 1.3164 1.5331 0.9663 1.4929 0.9443 1.3826 0.9589 1.3996 0.9442 1.1797 0.9885</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="41">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 15 27 16 22 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">-0.082964080</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.222313777022</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">6.32740 -3.61976 2.70764 -7.41490 5.26368 -2.15123 -5.49837 3.59210 -1.90627</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">3.94879</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">10.03704</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">-1047.22231378</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.32366307</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.01756546</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">-1046.87825270</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.02039800</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.32366307</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.34406107</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1046.87825270</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1046.87730850</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
