<?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="-2.416554"
                        y3="-1.650616"
                        z3="-1.830231"/>
                  <atom elementType="H"
                        id="a2"
                        x3="-3.047642"
                        y3="-0.89271"
                        z3="-1.570687"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.626152"
                        y3="-2.358539"
                        z3="-3.103525"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.483844"
                        y3="-3.890604"
                        z3="-2.972853"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-3.644714"
                        y3="-2.122744"
                        z3="-3.452811"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-1.903574"
                        y3="-2.032484"
                        z3="-3.867263"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.986377"
                        y3="-4.565763"
                        z3="-3.83371"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.283275"
                        y3="-1.836664"
                        z3="-1.12488"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.043544"
                        y3="-1.009965"
                        z3="0.146184"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-0.451672"
                        y3="-2.694758"
                        z3="-1.482365"/>
                  <atom elementType="N"
                        id="a11"
                        x3="0.0000"
                        y3="0.0000"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.818676"
                        y3="-1.721059"
                        z3="0.962401"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.961405"
                        y3="-0.483244"
                        z3="0.449124"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.329424"
                        y3="0.96802"
                        z3="-0.023407"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.381795"
                        y3="0.0000"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.290256"
                        y3="-1.24831"
                        z3="-0.081107"/>
                  <atom elementType="O"
                        id="a17"
                        x3="1.979727"
                        y3="1.066836"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.986468"
                        y3="-1.155339"
                        z3="0.768301"/>
                  <atom elementType="O"
                        id="a19"
                        x3="-3.000192"
                        y3="-4.43253"
                        z3="-1.840147"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.403006"
                        y3="-3.731836"
                        z3="-1.290912"/>
                  <atom elementType="N"
                        id="a21"
                        x3="1.630597"
                        y3="-2.604214"
                        z3="0.036685"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.306223"
                        y3="-3.338404"
                        z3="-0.225593"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.329593"
                        y3="-2.808273"
                        z3="0.99992"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.757018"
                        y3="-2.70472"
                        z3="-0.64825"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.096274"
                        y3="-1.194788"
                        z3="-1.408451"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.844605"
                        y3="-2.009153"
                        z3="-1.386477"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.649493"
                        y3="-0.242913"
                        z3="-1.381706"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.218193"
                        y3="-1.294576"
                        z3="-2.637152"/>
                  <atom elementType="C"
                        id="a29"
                        x3="1.995172"
                        y3="-2.528104"
                        z3="-3.282427"/>
                  <atom elementType="C"
                        id="a30"
                        x3="1.547839"
                        y3="-0.155836"
                        z3="-3.125994"/>
                  <atom elementType="C"
                        id="a31"
                        x3="1.105987"
                        y3="-2.643137"
                        z3="-4.353142"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.529764"
                        y3="-3.42592"
                        z3="-2.947086"/>
                  <atom elementType="C"
                        id="a33"
                        x3="0.659512"
                        y3="-0.252941"
                        z3="-4.201937"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.733717"
                        y3="0.822267"
                        z3="-2.669788"/>
                  <atom elementType="C"
                        id="a35"
                        x3="0.428719"
                        y3="-1.499981"
                        z3="-4.813594"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.915658"
                        y3="-3.603129"
                        z3="-4.839339"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.157117"
                        y3="0.644861"
                        z3="-4.581992"/>
                  <atom elementType="O"
                        id="a38"
                        x3="-0.461606"
                        y3="-1.664242"
                        z3="-5.833365"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.744454"
                        y3="-0.791971"
                        z3="-6.164735"/>
               </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 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 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_ct_068_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">1848.3658905696 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">6.482e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.268 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">0.153 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.427 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_ct_068_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">1845.7433269450 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">5.888e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.231 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">0.160 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.396 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="-2.416554"
                                 y3="-1.650616"
                                 z3="-1.830231">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-3.047642"
                                 y3="-0.89271"
                                 z3="-1.570687">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.626152"
                                 y3="-2.358539"
                                 z3="-3.103525">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.483844"
                                 y3="-3.890604"
                                 z3="-2.972853">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a5"
                                 x3="-3.644714"
                                 y3="-2.122744"
                                 z3="-3.452811">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="-1.903574"
                                 y3="-2.032484"
                                 z3="-3.867263">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.986377"
                                 y3="-4.565763"
                                 z3="-3.83371">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.283275"
                                 y3="-1.836664"
                                 z3="-1.12488">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.043544"
                                 y3="-1.009965"
                                 z3="0.146184">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.451672"
                                 y3="-2.694758"
                                 z3="-1.482365">
                              <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="-0.818676"
                                 y3="-1.721059"
                                 z3="0.962401">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.961405"
                                 y3="-0.483244"
                                 z3="0.449124">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.329424"
                                 y3="0.96802"
                                 z3="-0.023407">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.381795"
                                 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="2.290256"
                                 y3="-1.24831"
                                 z3="-0.081107">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a17"
                                 x3="1.979727"
                                 y3="1.066836"
                                 z3="0.0000">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.986468"
                                 y3="-1.155339"
                                 z3="0.768301">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.000192"
                                 y3="-4.43253"
                                 z3="-1.840147">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.403006"
                                 y3="-3.731836"
                                 z3="-1.290912">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a21"
                                 x3="1.630597"
                                 y3="-2.604214"
                                 z3="0.036685">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.306223"
                                 y3="-3.338404"
                                 z3="-0.225593">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.329593"
                                 y3="-2.808273"
                                 z3="0.99992">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.757018"
                                 y3="-2.70472"
                                 z3="-0.64825">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.096274"
                                 y3="-1.194788"
                                 z3="-1.408451">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.844605"
                                 y3="-2.009153"
                                 z3="-1.386477">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.649493"
                                 y3="-0.242913"
                                 z3="-1.381706">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="2.218193"
                                 y3="-1.294576"
                                 z3="-2.637152">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="1.995172"
                                 y3="-2.528104"
                                 z3="-3.282427">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="1.547839"
                                 y3="-0.155836"
                                 z3="-3.125994">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="1.105987"
                                 y3="-2.643137"
                                 z3="-4.353142">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.529764"
                                 y3="-3.42592"
                                 z3="-2.947086">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="0.659512"
                                 y3="-0.252941"
                                 z3="-4.201937">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="1.733717"
                                 y3="0.822267"
                                 z3="-2.669788">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="0.428719"
                                 y3="-1.499981"
                                 z3="-4.813594">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.915658"
                                 y3="-3.603129"
                                 z3="-4.839339">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.157117"
                                 y3="0.644861"
                                 z3="-4.581992">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a38"
                                 x3="-0.461606"
                                 y3="-1.664242"
                                 z3="-5.833365">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.744454"
                                 y3="-0.791971"
                                 z3="-6.164735">
                              <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 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 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="-2.412326"
                              y3="-1.650627"
                              z3="-1.815888"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-3.031035"
                              y3="-0.900376"
                              z3="-1.559265"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.623826"
                              y3="-2.355819"
                              z3="-3.081242"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.501829"
                              y3="-3.878084"
                              z3="-2.955528"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-3.628891"
                              y3="-2.119954"
                              z3="-3.433904"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-1.902373"
                              y3="-2.039932"
                              z3="-3.832768"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-2.0124"
                              y3="-4.544037"
                              z3="-3.811499"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-1.284178"
                              y3="-1.841326"
                              z3="-1.123657"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.036675"
                              y3="-1.021912"
                              z3="0.141279"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-0.467892"
                              y3="-2.693176"
                              z3="-1.476133"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.006516"
                              y3="-0.01157"
                              z3="-0.0122"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.808296"
                              y3="-1.724983"
                              z3="0.945775"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.944824"
                              y3="-0.503148"
                              z3="0.446887"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.336015"
                              y3="0.941844"
                              z3="-0.02566"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.364839"
                              y3="-0.011884"
                              z3="-0.018051"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.277003"
                              y3="-1.24819"
                              z3="-0.098844"/>
                        <atom elementType="O"
                              id="a17"
                              x3="1.953991"
                              y3="1.044839"
                              z3="-0.010241"/>
                        <atom elementType="H"
                              id="a18"
                              x3="2.962457"
                              y3="-1.150641"
                              z3="0.743683"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-3.021909"
                              y3="-4.42641"
                              z3="-1.837613"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-3.415598"
                              y3="-3.750823"
                              z3="-1.278665"/>
                        <atom elementType="N"
                              id="a21"
                              x3="1.624477"
                              y3="-2.593953"
                              z3="0.020452"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.298435"
                              y3="-3.31348"
                              z3="-0.237331"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.327288"
                              y3="-2.790635"
                              z3="0.9731"/>
                        <atom elementType="H"
                              id="a24"
                              x3="0.7727"
                              y3="-2.693951"
                              z3="-0.64348"/>
                        <atom elementType="C"
                              id="a25"
                              x3="3.08125"
                              y3="-1.195055"
                              z3="-1.413257"/>
                        <atom elementType="H"
                              id="a26"
                              x3="3.820433"
                              y3="-2.001691"
                              z3="-1.393271"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.631379"
                              y3="-0.255684"
                              z3="-1.393812"/>
                        <atom elementType="C"
                              id="a28"
                              x3="2.209912"
                              y3="-1.2946"
                              z3="-2.641262"/>
                        <atom elementType="C"
                              id="a29"
                              x3="1.994956"
                              y3="-2.513644"
                              z3="-3.281427"/>
                        <atom elementType="C"
                              id="a30"
                              x3="1.553188"
                              y3="-0.166738"
                              z3="-3.128135"/>
                        <atom elementType="C"
                              id="a31"
                              x3="1.120465"
                              y3="-2.626153"
                              z3="-4.34889"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.523634"
                              y3="-3.402393"
                              z3="-2.947932"/>
                        <atom elementType="C"
                              id="a33"
                              x3="0.678053"
                              y3="-0.260626"
                              z3="-4.199256"/>
                        <atom elementType="H"
                              id="a34"
                              x3="1.734783"
                              y3="0.801186"
                              z3="-2.674352"/>
                        <atom elementType="C"
                              id="a35"
                              x3="0.452933"
                              y3="-1.494616"
                              z3="-4.803958"/>
                        <atom elementType="H"
                              id="a36"
                              x3="0.937083"
                              y3="-3.576634"
                              z3="-4.833048"/>
                        <atom elementType="H"
                              id="a37"
                              x3="0.183208"
                              y3="0.628869"
                              z3="-4.576608"/>
                        <atom elementType="O"
                              id="a38"
                              x3="-0.430763"
                              y3="-1.653762"
                              z3="-5.827163"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-0.699505"
                              y3="-0.797714"
                              z3="-6.169148"/>
                     </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 a12" order="S"/>
                        <bond atomRefs2="a9 a13" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a25" order="S"/>
                        <bond atomRefs2="a16 a21" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 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="-2.419319"
                              y3="-1.662057"
                              z3="-1.787825"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-3.034747"
                              y3="-0.910754"
                              z3="-1.525648"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.633243"
                              y3="-2.354696"
                              z3="-3.058797"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.541098"
                              y3="-3.879709"
                              z3="-2.946702"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-3.629641"
                              y3="-2.097404"
                              z3="-3.420702"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-1.897442"
                              y3="-2.046568"
                              z3="-3.79862"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-2.050335"
                              y3="-4.544875"
                              z3="-3.803084"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-1.288154"
                              y3="-1.857375"
                              z3="-1.101681"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.03221"
                              y3="-1.036017"
                              z3="0.160105"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-0.474121"
                              y3="-2.710693"
                              z3="-1.458818"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.013397"
                              y3="-0.017085"
                              z3="-0.011459"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.787753"
                              y3="-1.735192"
                              z3="0.963017"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.941224"
                              y3="-0.524864"
                              z3="0.475712"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.349702"
                              y3="0.934268"
                              z3="-0.014681"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.357869"
                              y3="-0.008832"
                              z3="-0.020382"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.277157"
                              y3="-1.239664"
                              z3="-0.101295"/>
                        <atom elementType="O"
                              id="a17"
                              x3="1.941549"
                              y3="1.051377"
                              z3="-0.012079"/>
                        <atom elementType="H"
                              id="a18"
                              x3="2.962128"
                              y3="-1.135159"
                              z3="0.740758"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-3.086936"
                              y3="-4.431823"
                              z3="-1.843421"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-3.488195"
                              y3="-3.760952"
                              z3="-1.283217"/>
                        <atom elementType="N"
                              id="a21"
                              x3="1.633848"
                              y3="-2.589461"
                              z3="0.021344"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.312626"
                              y3="-3.304562"
                              z3="-0.236422"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.339453"
                              y3="-2.786255"
                              z3="0.974942"/>
                        <atom elementType="H"
                              id="a24"
                              x3="0.779935"
                              y3="-2.69651"
                              z3="-0.640283"/>
                        <atom elementType="C"
                              id="a25"
                              x3="3.078819"
                              y3="-1.185852"
                              z3="-1.416309"/>
                        <atom elementType="H"
                              id="a26"
                              x3="3.818604"
                              y3="-1.991976"
                              z3="-1.396952"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.629025"
                              y3="-0.246493"
                              z3="-1.400065"/>
                        <atom elementType="C"
                              id="a28"
                              x3="2.208192"
                              y3="-1.289283"
                              z3="-2.644738"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.000781"
                              y3="-2.509566"
                              z3="-3.286083"/>
                        <atom elementType="C"
                              id="a30"
                              x3="1.554181"
                              y3="-0.162793"
                              z3="-3.138962"/>
                        <atom elementType="C"
                              id="a31"
                              x3="1.139972"
                              y3="-2.62341"
                              z3="-4.364459"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.52804"
                              y3="-3.397203"
                              z3="-2.947571"/>
                        <atom elementType="C"
                              id="a33"
                              x3="0.691855"
                              y3="-0.258141"
                              z3="-4.220737"/>
                        <atom elementType="H"
                              id="a34"
                              x3="1.729026"
                              y3="0.80557"
                              z3="-2.683495"/>
                        <atom elementType="C"
                              id="a35"
                              x3="0.477991"
                              y3="-1.492262"
                              z3="-4.830395"/>
                        <atom elementType="H"
                              id="a36"
                              x3="0.966384"
                              y3="-3.573829"
                              z3="-4.852203"/>
                        <atom elementType="H"
                              id="a37"
                              x3="0.200271"
                              y3="0.630637"
                              z3="-4.603703"/>
                        <atom elementType="O"
                              id="a38"
                              x3="-0.382031"
                              y3="-1.651725"
                              z3="-5.872635"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-0.640543"
                              y3="-0.796294"
                              z3="-6.22477"/>
                     </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 a12" order="S"/>
                        <bond atomRefs2="a9 a13" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a25" order="S"/>
                        <bond atomRefs2="a16 a21" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 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>
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                              id="a1"
                              x3="-2.420907"
                              y3="-1.668429"
                              z3="-1.761309"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-3.032223"
                              y3="-0.915935"
                              z3="-1.492764"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.632227"
                              y3="-2.343439"
                              z3="-3.041813"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.571938"
                              y3="-3.871317"
                              z3="-2.94703"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-3.617003"
                              y3="-2.060038"
                              z3="-3.41575"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-1.878091"
                              y3="-2.043108"
                              z3="-3.766331"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-2.081052"
                              y3="-4.53509"
                              z3="-3.804585"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-1.290018"
                              y3="-1.873724"
                              z3="-1.077351"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.027101"
                              y3="-1.054735"
                              z3="0.184444"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-0.47931"
                              y3="-2.727707"
                              z3="-1.440328"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.022034"
                              y3="-0.024613"
                              z3="-0.001943"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.762767"
                              y3="-1.751893"
                              z3="0.982609"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.937356"
                              y3="-0.554579"
                              z3="0.514013"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.367242"
                              y3="0.923628"
                              z3="0.003345"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.348845"
                              y3="-0.005413"
                              z3="-0.020308"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.275868"
                              y3="-1.230454"
                              z3="-0.103574"/>
                        <atom elementType="O"
                              id="a17"
                              x3="1.92507"
                              y3="1.058902"
                              z3="-0.016626"/>
                        <atom elementType="H"
                              id="a18"
                              x3="2.962981"
                              y3="-1.119792"
                              z3="0.736069"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-3.143216"
                              y3="-4.426902"
                              z3="-1.85875"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-3.545905"
                              y3="-3.75812"
                              z3="-1.296947"/>
                        <atom elementType="N"
                              id="a21"
                              x3="1.643654"
                              y3="-2.585544"
                              z3="0.023376"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.327991"
                              y3="-3.294815"
                              z3="-0.236241"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.35519"
                              y3="-2.783764"
                              z3="0.978568"/>
                        <atom elementType="H"
                              id="a24"
                              x3="0.788286"
                              y3="-2.701677"
                              z3="-0.632746"/>
                        <atom elementType="C"
                              id="a25"
                              x3="3.072263"
                              y3="-1.174317"
                              z3="-1.421042"/>
                        <atom elementType="H"
                              id="a26"
                              x3="3.816651"
                              y3="-1.976367"
                              z3="-1.402348"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.61799"
                              y3="-0.232218"
                              z3="-1.408979"/>
                        <atom elementType="C"
                              id="a28"
                              x3="2.200861"
                              y3="-1.285623"
                              z3="-2.648403"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.002292"
                              y3="-2.5085"
                              z3="-3.287902"/>
                        <atom elementType="C"
                              id="a30"
                              x3="1.54704"
                              y3="-0.16268"
                              z3="-3.151054"/>
                        <atom elementType="C"
                              id="a31"
                              x3="1.154998"
                              y3="-2.627138"
                              z3="-4.376392"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.528953"
                              y3="-3.393837"
                              z3="-2.942262"/>
                        <atom elementType="C"
                              id="a33"
                              x3="0.698394"
                              y3="-0.262801"
                              z3="-4.24341"/>
                        <atom elementType="H"
                              id="a34"
                              x3="1.713355"
                              y3="0.807253"
                              z3="-2.695497"/>
                        <atom elementType="C"
                              id="a35"
                              x3="0.498025"
                              y3="-1.498255"
                              z3="-4.85543"/>
                        <atom elementType="H"
                              id="a36"
                              x3="0.991688"
                              y3="-3.578804"
                              z3="-4.865357"/>
                        <atom elementType="H"
                              id="a37"
                              x3="0.209014"
                              y3="0.623843"
                              z3="-4.634152"/>
                        <atom elementType="O"
                              id="a38"
                              x3="-0.342049"
                              y3="-1.661628"
                              z3="-5.91266"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-0.591353"
                              y3="-0.807855"
                              z3="-6.275448"/>
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                     <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 a12" order="S"/>
                        <bond atomRefs2="a9 a13" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a25" order="S"/>
                        <bond atomRefs2="a16 a21" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 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="-2.418188"
                              y3="-1.66818"
                              z3="-1.749004"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-3.027602"
                              y3="-0.915507"
                              z3="-1.476674"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.626256"
                              y3="-2.331983"
                              z3="-3.035821"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.584563"
                              y3="-3.861128"
                              z3="-2.952006"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-3.603645"
                              y3="-2.033449"
                              z3="-3.417145"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-1.861127"
                              y3="-2.035731"
                              z3="-3.750415"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-2.095286"
                              y3="-4.523817"
                              z3="-3.811329"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-1.289656"
                              y3="-1.881383"
                              z3="-1.063743"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.024873"
                              y3="-1.067225"
                              z3="0.200653"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-0.480436"
                              y3="-2.735516"
                              z3="-1.430107"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.027779"
                              y3="-0.030044"
                              z3="0.010831"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.750007"
                              y3="-1.765611"
                              z3="0.993984"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.936232"
                              y3="-0.574724"
                              z3="0.538592"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.378571"
                              y3="0.916111"
                              z3="0.018821"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.342682"
                              y3="-0.004137"
                              z3="-0.019406"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.274421"
                              y3="-1.22553"
                              z3="-0.105033"/>
                        <atom elementType="O"
                              id="a17"
                              x3="1.913819"
                              y3="1.06287"
                              z3="-0.022459"/>
                        <atom elementType="H"
                              id="a18"
                              x3="2.963494"
                              y3="-1.111638"
                              z3="0.732618"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-3.169036"
                              y3="-4.418373"
                              z3="-1.871727"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-3.567314"
                              y3="-3.749309"
                              z3="-1.307131"/>
                        <atom elementType="N"
                              id="a21"
                              x3="1.649041"
                              y3="-2.583683"
                              z3="0.024329"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.336031"
                              y3="-3.289216"
                              z3="-0.238428"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.366256"
                              y3="-2.783658"
                              z3="0.980831"/>
                        <atom elementType="H"
                              id="a24"
                              x3="0.790807"
                              y3="-2.704858"
                              z3="-0.628049"/>
                        <atom elementType="C"
                              id="a25"
                              x3="3.067369"
                              y3="-1.166592"
                              z3="-1.424169"/>
                        <atom elementType="H"
                              id="a26"
                              x3="3.816561"
                              y3="-1.964175"
                              z3="-1.40583"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.607747"
                              y3="-0.221425"
                              z3="-1.414428"/>
                        <atom elementType="C"
                              id="a28"
                              x3="2.195642"
                              y3="-1.284228"
                              z3="-2.65076"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.002676"
                              y3="-2.509372"
                              z3="-3.287723"/>
                        <atom elementType="C"
                              id="a30"
                              x3="1.540122"
                              y3="-0.164585"
                              z3="-3.158478"/>
                        <atom elementType="C"
                              id="a31"
                              x3="1.161652"
                              y3="-2.632875"
                              z3="-4.38046"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.530203"
                              y3="-3.392448"
                              z3="-2.937614"/>
                        <atom elementType="C"
                              id="a33"
                              x3="0.698055"
                              y3="-0.269497"
                              z3="-4.255571"/>
                        <atom elementType="H"
                              id="a34"
                              x3="1.701081"
                              y3="0.806827"
                              z3="-2.70412"/>
                        <atom elementType="C"
                              id="a35"
                              x3="0.505694"
                              y3="-1.506524"
                              z3="-4.86705"/>
                        <atom elementType="H"
                              id="a36"
                              x3="1.003911"
                              y3="-3.586052"
                              z3="-4.868297"/>
                        <atom elementType="H"
                              id="a37"
                              x3="0.208398"
                              y3="0.614883"
                              z3="-4.651031"/>
                        <atom elementType="O"
                              id="a38"
                              x3="-0.325207"
                              y3="-1.674014"
                              z3="-5.930649"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-0.572266"
                              y3="-0.821686"
                              z3="-6.298314"/>
                     </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 a12" order="S"/>
                        <bond atomRefs2="a9 a13" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a25" order="S"/>
                        <bond atomRefs2="a16 a21" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 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="-2.414687"
                              y3="-1.665223"
                              z3="-1.741443"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-3.022845"
                              y3="-0.912681"
                              z3="-1.465938"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.619306"
                              y3="-2.319192"
                              z3="-3.033767"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.592609"
                              y3="-3.849182"
                              z3="-2.959712"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-3.590583"
                              y3="-2.008699"
                              z3="-3.421039"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-1.845373"
                              y3="-2.025794"
                              z3="-3.740008"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-2.106815"
                              y3="-4.510683"
                              z3="-3.821946"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-1.28885"
                              y3="-1.886142"
                              z3="-1.054063"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.023917"
                              y3="-1.078228"
                              z3="0.214278"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-0.480778"
                              y3="-2.740081"
                              z3="-1.423184"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.032843"
                              y3="-0.035171"
                              z3="0.025503"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.741861"
                              y3="-1.779409"
                              z3="1.002488"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.936368"
                              y3="-0.592322"
                              z3="0.558793"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.388257"
                              y3="0.909239"
                              z3="0.034731"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.336948"
                              y3="-0.003553"
                              z3="-0.018658"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.273203"
                              y3="-1.221519"
                              z3="-0.106372"/>
                        <atom elementType="O"
                              id="a17"
                              x3="1.903485"
                              y3="1.065851"
                              z3="-0.029741"/>
                        <atom elementType="H"
                              id="a18"
                              x3="2.963555"
                              y3="-1.10503"
                              z3="0.729933"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-3.185842"
                              y3="-4.407811"
                              z3="-1.885034"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-3.576234"
                              y3="-3.7380"
                              z3="-1.315843"/>
                        <atom elementType="N"
                              id="a21"
                              x3="1.654066"
                              y3="-2.582667"
                              z3="0.024531"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.343092"
                              y3="-3.284782"
                              z3="-0.242129"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.376741"
                              y3="-2.784891"
                              z3="0.98217"/>
                        <atom elementType="H"
                              id="a24"
                              x3="0.794219"
                              y3="-2.707422"
                              z3="-0.623466"/>
                        <atom elementType="C"
                              id="a25"
                              x3="3.063675"
                              y3="-1.159498"
                              z3="-1.426642"/>
                        <atom elementType="H"
                              id="a26"
                              x3="3.817889"
                              y3="-1.952361"
                              z3="-1.408373"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.598233"
                              y3="-0.211036"
                              z3="-1.41863"/>
                        <atom elementType="C"
                              id="a28"
                              x3="2.191784"
                              y3="-1.283532"
                              z3="-2.652504"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.004144"
                              y3="-2.510988"
                              z3="-3.286721"/>
                        <atom elementType="C"
                              id="a30"
                              x3="1.533094"
                              y3="-0.167533"
                              z3="-3.164112"/>
                        <atom elementType="C"
                              id="a31"
                              x3="1.166723"
                              y3="-2.639988"
                              z3="-4.38154"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.533934"
                              y3="-3.391422"
                              z3="-2.9333"/>
                        <atom elementType="C"
                              id="a33"
                              x3="0.694905"
                              y3="-0.277888"
                              z3="-4.263727"/>
                        <atom elementType="H"
                              id="a34"
                              x3="1.68929"
                              y3="0.805476"
                              z3="-2.711486"/>
                        <atom elementType="C"
                              id="a35"
                              x3="0.509309"
                              y3="-1.516769"
                              z3="-4.873601"/>
                        <atom elementType="H"
                              id="a36"
                              x3="1.01365"
                              y3="-3.59485"
                              z3="-4.867574"/>
                        <atom elementType="H"
                              id="a37"
                              x3="0.203447"
                              y3="0.603883"
                              z3="-4.662784"/>
                        <atom elementType="O"
                              id="a38"
                              x3="-0.316017"
                              y3="-1.689159"
                              z3="-5.940531"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-0.564587"
                              y3="-0.838426"
                              z3="-6.31087"/>
                     </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 a12" order="S"/>
                        <bond atomRefs2="a9 a13" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a25" order="S"/>
                        <bond atomRefs2="a16 a21" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 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="-2.41196"
                              y3="-1.661839"
                              z3="-1.739025"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-3.019605"
                              y3="-0.909641"
                              z3="-1.461475"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.614883"
                              y3="-2.310155"
                              z3="-3.034435"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.596404"
                              y3="-3.840529"
                              z3="-2.966263"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-3.582983"
                              y3="-1.993332"
                              z3="-3.424451"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-1.836583"
                              y3="-2.018016"
                              z3="-3.736362"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-2.115171"
                              y3="-4.501067"
                              z3="-3.831759"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-1.28796"
                              y3="-1.887428"
                              z3="-1.050241"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.023638"
                              y3="-1.084379"
                              z3="0.221314"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-0.480396"
                              y3="-2.741117"
                              z3="-1.421202"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.035537"
                              y3="-0.038123"
                              z3="0.035503"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.738732"
                              y3="-1.788202"
                              z3="1.00607"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.936855"
                              y3="-0.602233"
                              z3="0.569056"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.393439"
                              y3="0.905315"
                              z3="0.045164"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.333758"
                              y3="-0.003355"
                              z3="-0.018376"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.272479"
                              y3="-1.219424"
                              z3="-0.107179"/>
                        <atom elementType="O"
                              id="a17"
                              x3="1.897455"
                              y3="1.067455"
                              z3="-0.034952"/>
                        <atom elementType="H"
                              id="a18"
                              x3="2.962944"
                              y3="-1.101865"
                              z3="0.728922"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-3.191787"
                              y3="-4.40011"
                              z3="-1.893345"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-3.574526"
                              y3="-3.729906"
                              z3="-1.319494"/>
                        <atom elementType="N"
                              id="a21"
                              x3="1.656358"
                              y3="-2.582021"
                              z3="0.023421"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.346199"
                              y3="-3.282218"
                              z3="-0.246115"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.382166"
                              y3="-2.786212"
                              z3="0.981524"/>
                        <atom elementType="H"
                              id="a24"
                              x3="0.794894"
                              y3="-2.708014"
                              z3="-0.622942"/>
                        <atom elementType="C"
                              id="a25"
                              x3="3.062435"
                              y3="-1.155148"
                              z3="-1.427551"/>
                        <atom elementType="H"
                              id="a26"
                              x3="3.819837"
                              y3="-1.944943"
                              z3="-1.40896"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.593107"
                              y3="-0.204537"
                              z3="-1.420237"/>
                        <atom elementType="C"
                              id="a28"
                              x3="2.190771"
                              y3="-1.283399"
                              z3="-2.653129"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.007158"
                              y3="-2.512265"
                              z3="-3.285831"/>
                        <atom elementType="C"
                              id="a30"
                              x3="1.528534"
                              y3="-0.170221"
                              z3="-3.16623"/>
                        <atom elementType="C"
                              id="a31"
                              x3="1.170497"
                              y3="-2.645367"
                              z3="-4.380693"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.539846"
                              y3="-3.3905"
                              z3="-2.931274"/>
                        <atom elementType="C"
                              id="a33"
                              x3="0.691209"
                              y3="-0.284658"
                              z3="-4.266113"/>
                        <atom elementType="H"
                              id="a34"
                              x3="1.681505"
                              y3="0.803851"
                              z3="-2.714818"/>
                        <atom elementType="C"
                              id="a35"
                              x3="0.509874"
                              y3="-1.52483"
                              z3="-4.874612"/>
                        <atom elementType="H"
                              id="a36"
                              x3="1.020585"
                              y3="-3.601314"
                              z3="-4.865562"/>
                        <atom elementType="H"
                              id="a37"
                              x3="0.197204"
                              y3="0.595049"
                              z3="-4.666578"/>
                        <atom elementType="O"
                              id="a38"
                              x3="-0.314138"
                              y3="-1.701127"
                              z3="-5.941763"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-0.566603"
                              y3="-0.85166"
                              z3="-6.312317"/>
                     </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 a12" order="S"/>
                        <bond atomRefs2="a9 a13" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a25" order="S"/>
                        <bond atomRefs2="a16 a21" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 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="-2.411493"
                              y3="-1.659616"
                              z3="-1.739144"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-3.019012"
                              y3="-0.907771"
                              z3="-1.460352"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.614477"
                              y3="-2.305715"
                              z3="-3.035603"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.599264"
                              y3="-3.836231"
                              z3="-2.969984"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-3.581645"
                              y3="-1.986573"
                              z3="-3.42603"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-1.835047"
                              y3="-2.014024"
                              z3="-3.736455"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-2.122558"
                              y3="-4.496244"
                              z3="-3.838383"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-1.287705"
                              y3="-1.886918"
                              z3="-1.050432"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.023734"
                              y3="-1.086476"
                              z3="0.2229"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-0.480258"
                              y3="-2.74006"
                              z3="-1.422708"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.036331"
                              y3="-0.039167"
                              z3="0.039516"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.738444"
                              y3="-1.791936"
                              z3="1.006044"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.937213"
                              y3="-0.605612"
                              z3="0.571746"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.395016"
                              y3="0.903974"
                              z3="0.049524"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.332741"
                              y3="-0.00329"
                              z3="-0.018228"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.272442"
                              y3="-1.218626"
                              z3="-0.107449"/>
                        <atom elementType="O"
                              id="a17"
                              x3="1.895416"
                              y3="1.068034"
                              z3="-0.036695"/>
                        <atom elementType="H"
                              id="a18"
                              x3="2.962295"
                              y3="-1.101242"
                              z3="0.729205"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-3.192609"
                              y3="-4.396324"
                              z3="-1.896247"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-3.569894"
                              y3="-3.725992"
                              z3="-1.318935"/>
                        <atom elementType="N"
                              id="a21"
                              x3="1.65717"
                              y3="-2.581834"
                              z3="0.021819"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.347289"
                              y3="-3.281295"
                              z3="-0.248961"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.383466"
                              y3="-2.787386"
                              z3="0.979778"/>
                        <atom elementType="H"
                              id="a24"
                              x3="0.79603"
                              y3="-2.70751"
                              z3="-0.624108"/>
                        <atom elementType="C"
                              id="a25"
                              x3="3.063029"
                              y3="-1.153031"
                              z3="-1.427356"/>
                        <atom elementType="H"
                              id="a26"
                              x3="3.821887"
                              y3="-1.941416"
                              z3="-1.408296"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.591841"
                              y3="-0.201391"
                              z3="-1.419971"/>
                        <atom elementType="C"
                              id="a28"
                              x3="2.191804"
                              y3="-1.283341"
                              z3="-2.65301"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.011085"
                              y3="-2.512752"
                              z3="-3.285534"/>
                        <atom elementType="C"
                              id="a30"
                              x3="1.526445"
                              y3="-0.171931"
                              z3="-3.165894"/>
                        <atom elementType="C"
                              id="a31"
                              x3="1.173994"
                              y3="-2.648195"
                              z3="-4.379763"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.546487"
                              y3="-3.389488"
                              z3="-2.931315"/>
                        <atom elementType="C"
                              id="a33"
                              x3="0.688652"
                              y3="-0.288725"
                              z3="-4.265184"/>
                        <atom elementType="H"
                              id="a34"
                              x3="1.677295"
                              y3="0.802622"
                              z3="-2.714814"/>
                        <atom elementType="C"
                              id="a35"
                              x3="0.509936"
                              y3="-1.529486"
                              z3="-4.873267"/>
                        <atom elementType="H"
                              id="a36"
                              x3="1.026279"
                              y3="-3.60456"
                              z3="-4.864488"/>
                        <atom elementType="H"
                              id="a37"
                              x3="0.192185"
                              y3="0.589666"
                              z3="-4.665521"/>
                        <atom elementType="O"
                              id="a38"
                              x3="-0.314506"
                              y3="-1.708165"
                              z3="-5.939578"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-0.570947"
                              y3="-0.859454"
                              z3="-6.309138"/>
                     </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 a12" order="S"/>
                        <bond atomRefs2="a9 a13" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a25" order="S"/>
                        <bond atomRefs2="a16 a21" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 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="-2.412127"
                              y3="-1.658009"
                              z3="-1.739584"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-3.019702"
                              y3="-0.906739"
                              z3="-1.459367"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.61636"
                              y3="-2.303026"
                              z3="-3.036335"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.603685"
                              y3="-3.833631"
                              z3="-2.972197"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-3.583175"
                              y3="-1.982282"
                              z3="-3.426297"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-1.836751"
                              y3="-2.012012"
                              z3="-3.737275"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-2.132585"
                              y3="-4.493432"
                              z3="-3.843795"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-1.287677"
                              y3="-1.885719"
                              z3="-1.052047"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.023615"
                              y3="-1.08715"
                              z3="0.222492"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-0.480083"
                              y3="-2.737952"
                              z3="-1.426063"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.036345"
                              y3="-0.039451"
                              z3="0.040923"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.738429"
                              y3="-1.793838"
                              z3="1.004568"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.937149"
                              y3="-0.606881"
                              z3="0.572014"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.395262"
                              y3="0.903593"
                              z3="0.051597"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.332676"
                              y3="-0.003193"
                              z3="-0.017804"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.27262"
                              y3="-1.218309"
                              z3="-0.107462"/>
                        <atom elementType="O"
                              id="a17"
                              x3="1.894985"
                              y3="1.068318"
                              z3="-0.036155"/>
                        <atom elementType="H"
                              id="a18"
                              x3="2.96156"
                              y3="-1.101857"
                              z3="0.730083"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-3.192964"
                              y3="-4.393873"
                              z3="-1.896344"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-3.56511"
                              y3="-3.723456"
                              z3="-1.315817"/>
                        <atom elementType="N"
                              id="a21"
                              x3="1.657149"
                              y3="-2.581648"
                              z3="0.019456"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.347322"
                              y3="-3.280781"
                              z3="-0.252026"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.38285"
                              y3="-2.788622"
                              z3="0.976931"/>
                        <atom elementType="H"
                              id="a24"
                              x3="0.796348"
                              y3="-2.706277"
                              z3="-0.627287"/>
                        <atom elementType="C"
                              id="a25"
                              x3="3.064375"
                              y3="-1.151341"
                              z3="-1.426592"/>
                        <atom elementType="H"
                              id="a26"
                              x3="3.824255"
                              y3="-1.938715"
                              z3="-1.407021"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.59181"
                              y3="-0.198949"
                              z3="-1.418751"/>
                        <atom elementType="C"
                              id="a28"
                              x3="2.193817"
                              y3="-1.28312"
                              z3="-2.652543"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.016531"
                              y3="-2.51268"
                              z3="-3.285761"/>
                        <atom elementType="C"
                              id="a30"
                              x3="1.524847"
                              y3="-0.173418"
                              z3="-3.164402"/>
                        <atom elementType="C"
                              id="a31"
                              x3="1.17903"
                              y3="-2.650037"
                              z3="-4.379427"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.55508"
                              y3="-3.387894"
                              z3="-2.932535"/>
                        <atom elementType="C"
                              id="a33"
                              x3="0.686509"
                              y3="-0.292165"
                              z3="-4.263063"/>
                        <atom elementType="H"
                              id="a34"
                              x3="1.673214"
                              y3="0.801373"
                              z3="-2.713021"/>
                        <atom elementType="C"
                              id="a35"
                              x3="0.510915"
                              y3="-1.533155"
                              z3="-4.871588"/>
                        <atom elementType="H"
                              id="a36"
                              x3="1.03409"
                              y3="-3.606493"
                              z3="-4.86481"/>
                        <atom elementType="H"
                              id="a37"
                              x3="0.187158"
                              y3="0.584961"
                              z3="-4.662597"/>
                        <atom elementType="O"
                              id="a38"
                              x3="-0.313941"
                              y3="-1.713842"
                              z3="-5.937149"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-0.57456"
                              y3="-0.865782"
                              z3="-6.305263"/>
                     </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 a12" order="S"/>
                        <bond atomRefs2="a9 a13" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a25" order="S"/>
                        <bond atomRefs2="a16 a21" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 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="-2.414198"
                              y3="-1.656479"
                              z3="-1.739667"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-3.022046"
                              y3="-0.906308"
                              z3="-1.457101"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.620958"
                              y3="-2.300644"
                              z3="-3.036343"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.612466"
                              y3="-3.831341"
                              z3="-2.973413"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-3.587222"
                              y3="-1.977374"
                              z3="-3.425555"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-1.841138"
                              y3="-2.0114"
                              z3="-3.737824"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-2.150021"
                              y3="-4.491478"
                              z3="-3.849371"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-1.287983"
                              y3="-1.883864"
                              z3="-1.054803"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.023275"
                              y3="-1.087439"
                              z3="0.221003"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-0.479954"
                              y3="-2.734284"
                              z3="-1.431871"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.035996"
                              y3="-0.039502"
                              z3="0.041144"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.738068"
                              y3="-1.795497"
                              z3="1.00184"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.936681"
                              y3="-0.607705"
                              z3="0.571607"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.394958"
                              y3="0.903515"
                              z3="0.053187"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.333055"
                              y3="-0.0031"
                              z3="-0.016568"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.27301"
                              y3="-1.218124"
                              z3="-0.107276"/>
                        <atom elementType="O"
                              id="a17"
                              x3="1.895333"
                              y3="1.068457"
                              z3="-0.03292"/>
                        <atom elementType="H"
                              id="a18"
                              x3="2.960668"
                              y3="-1.103565"
                              z3="0.731588"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-3.195391"
                              y3="-4.391046"
                              z3="-1.89387"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-3.560665"
                              y3="-3.720189"
                              z3="-1.309498"/>
                        <atom elementType="N"
                              id="a21"
                              x3="1.656953"
                              y3="-2.581584"
                              z3="0.015632"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.347214"
                              y3="-3.28033"
                              z3="-0.256644"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.381209"
                              y3="-2.790775"
                              z3="0.972207"/>
                        <atom elementType="H"
                              id="a24"
                              x3="0.797151"
                              y3="-2.704311"
                              z3="-0.632533"/>
                        <atom elementType="C"
                              id="a25"
                              x3="3.066439"
                              y3="-1.148858"
                              z3="-1.425268"/>
                        <atom elementType="H"
                              id="a26"
                              x3="3.827773"
                              y3="-1.934797"
                              z3="-1.405135"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.59194"
                              y3="-0.195406"
                              z3="-1.416508"/>
                        <atom elementType="C"
                              id="a28"
                              x3="2.196975"
                              y3="-1.28247"
                              z3="-2.651776"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.025349"
                              y3="-2.511964"
                              z3="-3.286712"/>
                        <atom elementType="C"
                              id="a30"
                              x3="1.522562"
                              y3="-0.175242"
                              z3="-3.161826"/>
                        <atom elementType="C"
                              id="a31"
                              x3="1.187998"
                              y3="-2.65175"
                              z3="-4.380177"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.568574"
                              y3="-3.384956"
                              z3="-2.935121"/>
                        <atom elementType="C"
                              id="a33"
                              x3="0.684101"
                              y3="-0.296498"
                              z3="-4.260121"/>
                        <atom elementType="H"
                              id="a34"
                              x3="1.666721"
                              y3="0.799696"
                              z3="-2.709391"/>
                        <atom elementType="C"
                              id="a35"
                              x3="0.513983"
                              y3="-1.537484"
                              z3="-4.870238"/>
                        <atom elementType="H"
                              id="a36"
                              x3="1.047907"
                              y3="-3.608065"
                              z3="-4.867272"/>
                        <atom elementType="H"
                              id="a37"
                              x3="0.180464"
                              y3="0.578817"
                              z3="-4.65826"/>
                        <atom elementType="O"
                              id="a38"
                              x3="-0.310392"
                              y3="-1.720687"
                              z3="-5.935629"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-0.576348"
                              y3="-0.873454"
                              z3="-6.301824"/>
                     </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 a12" order="S"/>
                        <bond atomRefs2="a9 a13" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a25" order="S"/>
                        <bond atomRefs2="a16 a21" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 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="-2.416442"
                              y3="-1.655762"
                              z3="-1.739169"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-3.024739"
                              y3="-0.906777"
                              z3="-1.454435"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.625658"
                              y3="-2.299806"
                              z3="-3.035424"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.621855"
                              y3="-3.830547"
                              z3="-2.972462"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-3.591064"
                              y3="-1.973794"
                              z3="-3.42444"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-1.845201"
                              y3="-2.013139"
                              z3="-3.737309"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-2.166859"
                              y3="-4.4919"
                              z3="-3.851384"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-1.288404"
                              y3="-1.882381"
                              z3="-1.057008"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.022863"
                              y3="-1.087518"
                              z3="0.219617"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-0.47983"
                              y3="-2.730962"
                              z3="-1.437005"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.035591"
                              y3="-0.039475"
                              z3="0.040612"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.737357"
                              y3="-1.79652"
                              z3="0.999494"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.936066"
                              y3="-0.608191"
                              z3="0.571314"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.394474"
                              y3="0.903556"
                              z3="0.054155"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.333548"
                              y3="-0.003145"
                              z3="-0.01484"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.273309"
                              y3="-1.21819"
                              z3="-0.107003"/>
                        <atom elementType="O"
                              id="a17"
                              x3="1.896042"
                              y3="1.068335"
                              z3="-0.02826"/>
                        <atom elementType="H"
                              id="a18"
                              x3="2.960098"
                              y3="-1.105586"
                              z3="0.73283"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-3.19995"
                              y3="-4.388645"
                              z3="-1.889514"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-3.559894"
                              y3="-3.7168"
                              z3="-1.30298"/>
                        <atom elementType="N"
                              id="a21"
                              x3="1.656696"
                              y3="-2.58172"
                              z3="0.012102"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.346998"
                              y3="-3.280079"
                              z3="-0.261073"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.379785"
                              y3="-2.79307"
                              z3="0.967859"/>
                        <atom elementType="H"
                              id="a24"
                              x3="0.797556"
                              y3="-2.702635"
                              z3="-0.637379"/>
                        <atom elementType="C"
                              id="a25"
                              x3="3.067929"
                              y3="-1.146529"
                              z3="-1.424134"/>
                        <atom elementType="H"
                              id="a26"
                              x3="3.830675"
                              y3="-1.931077"
                              z3="-1.403788"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.591599"
                              y3="-0.192079"
                              z3="-1.414414"/>
                        <atom elementType="C"
                              id="a28"
                              x3="2.199486"
                              y3="-1.28157"
                              z3="-2.6512"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.033229"
                              y3="-2.510812"
                              z3="-3.28806"/>
                        <atom elementType="C"
                              id="a30"
                              x3="1.520451"
                              y3="-0.176461"
                              z3="-3.159691"/>
                        <atom elementType="C"
                              id="a31"
                              x3="1.196854"
                              y3="-2.652419"
                              z3="-4.382036"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.580352"
                              y3="-3.381915"
                              z3="-2.937814"/>
                        <atom elementType="C"
                              id="a33"
                              x3="0.682688"
                              y3="-0.299614"
                              z3="-4.258314"/>
                        <atom elementType="H"
                              id="a34"
                              x3="1.660505"
                              y3="0.79846"
                              z3="-2.705908"/>
                        <atom elementType="C"
                              id="a35"
                              x3="0.518071"
                              y3="-1.54034"
                              z3="-4.870496"/>
                        <atom elementType="H"
                              id="a36"
                              x3="1.061585"
                              y3="-3.608422"
                              z3="-4.871114"/>
                        <atom elementType="H"
                              id="a37"
                              x3="0.175482"
                              y3="0.574175"
                              z3="-4.655277"/>
                        <atom elementType="O"
                              id="a38"
                              x3="-0.30477"
                              y3="-1.725372"
                              z3="-5.936684"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-0.574301"
                              y3="-0.878755"
                              z3="-6.301681"/>
                     </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 a12" order="S"/>
                        <bond atomRefs2="a9 a13" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a25" order="S"/>
                        <bond atomRefs2="a16 a21" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 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="-2.415633"
                              y3="-1.656664"
                              z3="-1.741266"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-3.023932"
                              y3="-0.907238"
                              z3="-1.457724"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.62542"
                              y3="-2.304297"
                              z3="-3.035609"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.6282"
                              y3="-3.834821"
                              z3="-2.966769"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-3.588658"
                              y3="-1.975483"
                              z3="-3.427606"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-1.842412"
                              y3="-2.023541"
                              z3="-3.737039"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-2.175438"
                              y3="-4.501695"
                              z3="-3.842654"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-1.287871"
                              y3="-1.882846"
                              z3="-1.058547"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.022712"
                              y3="-1.087234"
                              z3="0.217663"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-0.479421"
                              y3="-2.7320"
                              z3="-1.437594"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.035091"
                              y3="-0.039511"
                              z3="0.038804"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.737726"
                              y3="-1.79597"
                              z3="0.997988"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.936017"
                              y3="-0.60761"
                              z3="0.568686"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.393574"
                              y3="0.903656"
                              z3="0.053333"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.334181"
                              y3="-0.003665"
                              z3="-0.013089"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.273596"
                              y3="-1.218863"
                              z3="-0.106609"/>
                        <atom elementType="O"
                              id="a17"
                              x3="1.897247"
                              y3="1.067555"
                              z3="-0.023276"/>
                        <atom elementType="H"
                              id="a18"
                              x3="2.960671"
                              y3="-1.107177"
                              z3="0.73309"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-3.208922"
                              y3="-4.386082"
                              z3="-1.881664"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-3.567133"
                              y3="-3.710213"
                              z3="-1.298716"/>
                        <atom elementType="N"
                              id="a21"
                              x3="1.657025"
                              y3="-2.582511"
                              z3="0.011228"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.347243"
                              y3="-3.280526"
                              z3="-0.263054"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.380618"
                              y3="-2.794966"
                              z3="0.966891"/>
                        <atom elementType="H"
                              id="a24"
                              x3="0.797572"
                              y3="-2.703074"
                              z3="-0.63799"/>
                        <atom elementType="C"
                              id="a25"
                              x3="3.067948"
                              y3="-1.145731"
                              z3="-1.423831"/>
                        <atom elementType="H"
                              id="a26"
                              x3="3.831146"
                              y3="-1.929852"
                              z3="-1.404277"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.591104"
                              y3="-0.1910"
                              z3="-1.413301"/>
                        <atom elementType="C"
                              id="a28"
                              x3="2.199654"
                              y3="-1.280167"
                              z3="-2.65107"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.034949"
                              y3="-2.508773"
                              z3="-3.289513"/>
                        <atom elementType="C"
                              id="a30"
                              x3="1.519776"
                              y3="-0.175105"
                              z3="-3.158564"/>
                        <atom elementType="C"
                              id="a31"
                              x3="1.199614"
                              y3="-2.649751"
                              z3="-4.384379"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.582699"
                              y3="-3.379774"
                              z3="-2.940018"/>
                        <atom elementType="C"
                              id="a33"
                              x3="0.682925"
                              y3="-0.29765"
                              z3="-4.257943"/>
                        <atom elementType="H"
                              id="a34"
                              x3="1.65855"
                              y3="0.799395"
                              z3="-2.703458"/>
                        <atom elementType="C"
                              id="a35"
                              x3="0.520184"
                              y3="-1.537707"
                              z3="-4.871989"/>
                        <atom elementType="H"
                              id="a36"
                              x3="1.065987"
                              y3="-3.605213"
                              z3="-4.874978"/>
                        <atom elementType="H"
                              id="a37"
                              x3="0.17506"
                              y3="0.576118"
                              z3="-4.654097"/>
                        <atom elementType="O"
                              id="a38"
                              x3="-0.301459"
                              y3="-1.722163"
                              z3="-5.939258"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-0.570516"
                              y3="-0.875331"
                              z3="-6.304112"/>
                     </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 a12" order="S"/>
                        <bond atomRefs2="a9 a13" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a25" order="S"/>
                        <bond atomRefs2="a16 a21" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 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="-2.415644"
                              y3="-1.656411"
                              z3="-1.741702"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-3.023981"
                              y3="-0.906971"
                              z3="-1.458284"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.625691"
                              y3="-2.304784"
                              z3="-3.035626"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.628793"
                              y3="-3.835271"
                              z3="-2.965565"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-3.588858"
                              y3="-1.975987"
                              z3="-3.427803"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-1.842618"
                              y3="-2.02472"
                              z3="-3.737265"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-2.176168"
                              y3="-4.50301"
                              z3="-3.840856"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-1.287849"
                              y3="-1.882494"
                              z3="-1.059014"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-1.022797"
                              y3="-1.086989"
                              z3="0.217276"/>
                        <atom elementType="O"
                              id="a10"
                              x3="-0.479397"
                              y3="-2.731644"
                              z3="-1.438072"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.034945"
                              y3="-0.03942"
                              z3="0.038815"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.738145"
                              y3="-1.795869"
                              z3="0.997599"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.936104"
                              y3="-0.607242"
                              z3="0.568123"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.393257"
                              y3="0.903809"
                              z3="0.053546"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.334348"
                              y3="-0.003808"
                              z3="-0.01272"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.273573"
                              y3="-1.219127"
                              z3="-0.106532"/>
                        <atom elementType="O"
                              id="a17"
                              x3="1.897609"
                              y3="1.067314"
                              z3="-0.022433"/>
                        <atom elementType="H"
                              id="a18"
                              x3="2.960669"
                              y3="-1.107731"
                              z3="0.733185"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-3.209501"
                              y3="-4.385486"
                              z3="-1.879904"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-3.56778"
                              y3="-3.709063"
                              z3="-1.297647"/>
                        <atom elementType="N"
                              id="a21"
                              x3="1.656827"
                              y3="-2.582715"
                              z3="0.010966"/>
                        <atom elementType="H"
                              id="a22"
                              x3="2.346958"
                              y3="-3.280765"
                              z3="-0.263445"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.380327"
                              y3="-2.795358"
                              z3="0.96656"/>
                        <atom elementType="H"
                              id="a24"
                              x3="0.797394"
                              y3="-2.703009"
                              z3="-0.638357"/>
                        <atom elementType="C"
                              id="a25"
                              x3="3.067911"
                              y3="-1.145761"
                              z3="-1.423753"/>
                        <atom elementType="H"
                              id="a26"
                              x3="3.831159"
                              y3="-1.929835"
                              z3="-1.404315"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.591021"
                              y3="-0.191007"
                              z3="-1.41309"/>
                        <atom elementType="C"
                              id="a28"
                              x3="2.199655"
                              y3="-1.28011"
                              z3="-2.651031"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.035683"
                              y3="-2.508511"
                              z3="-3.290049"/>
                        <atom elementType="C"
                              id="a30"
                              x3="1.519267"
                              y3="-0.175177"
                              z3="-3.158126"/>
                        <atom elementType="C"
                              id="a31"
                              x3="1.200646"
                              y3="-2.649403"
                              z3="-4.385155"/>
                        <atom elementType="H"
                              id="a32"
                              x3="2.583847"
                              y3="-3.379378"
                              z3="-2.940875"/>
                        <atom elementType="C"
                              id="a33"
                              x3="0.682631"
                              y3="-0.297657"
                              z3="-4.257675"/>
                        <atom elementType="H"
                              id="a34"
                              x3="1.657515"
                              y3="0.799209"
                              z3="-2.702613"/>
                        <atom elementType="C"
                              id="a35"
                              x3="0.520681"
                              y3="-1.537506"
                              z3="-4.872355"/>
                        <atom elementType="H"
                              id="a36"
                              x3="1.067716"
                              y3="-3.604686"
                              z3="-4.876291"/>
                        <atom elementType="H"
                              id="a37"
                              x3="0.174382"
                              y3="0.57603"
                              z3="-4.653512"/>
                        <atom elementType="O"
                              id="a38"
                              x3="-0.300606"
                              y3="-1.721898"
                              z3="-5.939911"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-0.570072"
                              y3="-0.875041"
                              z3="-6.304403"/>
                     </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 a12" order="S"/>
                        <bond atomRefs2="a9 a13" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a25" order="S"/>
                        <bond atomRefs2="a16 a21" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 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">-1047.191143885764</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.196376393388</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.196616947929</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.196703053409</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.196718659412</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.196723326306</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.196723533444</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.196723465059</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.196723951026</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.196725021843</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.196726167505</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.196728606017</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.196728847023</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">0.328146 -0.001820 -0.027344 -0.431655 0.040960 0.041388 0.151657 -0.325816 -0.052386 0.209997 0.304412 0.034200 0.042180 0.007525 -0.364553 -0.050633 0.118454 0.049235 0.355099 -0.098349 0.557385 0.047555 0.034072 -0.081339 -0.003286 0.037751 0.054910 -0.108695 -0.009555 -0.001179 0.007384 0.023728 -0.032416 0.033621 -0.206018 0.037652 0.022761 0.344026 -0.089054</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">7.2110 0.7933 6.0765 5.7220 0.8452 0.8770 8.2607 5.6641 6.1878 8.3605 7.1635 0.8621 0.8679 0.7981 5.8500 5.9728 8.2992 0.8319 8.2226 0.7910 7.1199 0.7760 0.7863 0.7742 6.2318 0.8702 0.8383 5.9004 6.2267 6.2364 6.0492 0.8849 6.1037 0.8440 5.9081 0.8509 0.8840 8.2806 0.7773</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">-0.2110 0.2067 -0.0765 0.2780 0.1548 0.1230 -0.2607 0.3359 -0.1878 -0.3605 -0.1635 0.1379 0.1321 0.2019 0.1500 0.0272 -0.2992 0.1681 -0.2226 0.2090 -0.1199 0.2240 0.2137 0.2258 -0.2318 0.1298 0.1617 0.0996 -0.2267 -0.2364 -0.0492 0.1151 -0.1037 0.1560 0.0919 0.1491 0.1160 -0.2806 0.2227</array>
                     <array dataType="xsd:double" dictRef="o:va" size="39">3.2057 0.9916 3.7670 4.3446 0.9893 1.0568 2.2433 4.0057 3.9305 2.1369 3.0330 0.9931 1.0059 1.0094 4.3440 3.7585 2.2184 1.0025 2.2161 1.0318 3.5179 0.9818 0.9822 1.1126 3.8958 1.0008 1.0113 3.4932 4.0401 4.0267 3.9152 1.0040 3.8441 1.0067 4.0870 1.0084 1.0049 2.2026 1.0207</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="39">3.2057 0.9916 3.7670 4.3446 0.9893 1.0568 2.2433 4.0057 3.9305 2.1369 3.0330 0.9931 1.0059 1.0094 4.3440 3.7585 2.2184 1.0025 2.2161 1.0318 3.5179 0.9818 0.9822 1.1126 3.8958 1.0008 1.0113 3.4932 4.0401 4.0267 3.9152 1.0040 3.8441 1.0067 4.0870 1.0084 1.0049 2.2026 1.0207</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="39">0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="40">0.9503 0.8639 1.3062 0.9369 0.9724 0.9650 2.1618 1.1857 0.8844 1.7306 0.9266 1.0142 1.0000 0.3091 0.9405 1.1641 0.9325 2.1091 0.9716 0.8526 0.9354 0.9703 0.9312 0.9491 0.7552 1.0246 0.9928 0.8338 1.3060 1.3818 1.5011 0.9916 1.4651 0.9358 1.4011 0.9539 1.3721 0.9592 1.1214 0.9832</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="40">0 1 0 2 0 7 2 3 2 4 2 5 3 6 3 18 7 8 7 9 8 10 8 11 8 12 9 23 10 13 10 14 14 15 14 16 15 17 15 20 15 24 18 19 20 21 20 22 20 23 24 25 24 26 24 27 27 28 27 29 28 30 28 31 29 32 29 33 30 34 30 35 32 34 32 36 34 37 37 38</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="39">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="39">N H C C H H O C C O N H H H C C O H O H N H H H C H H C C C C H C H C H H O H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="39">-0.210974 0.206716 -0.076462 0.277999 0.154847 0.123021 -0.260678 0.335865 -0.187796 -0.360506 -0.163504 0.137903 0.132124 0.201904 0.150050 0.027158 -0.299183 0.168143 -0.222645 0.209047 -0.119885 0.224021 0.213685 0.225816 -0.231817 0.129766 0.161703 0.099566 -0.226744 -0.236382 -0.049172 0.115051 -0.103727 0.155982 0.091943 0.149099 0.115966 -0.280572 0.222674</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">59.58 77.93 82.55 98.11 104.02 123.17 134.73 144.74 165.83 180.54 203.35 233.15 239.96 256.97 290.65 340.05 347.22 393.88 404.74 408.68 440.00 453.51 463.32 500.38 513.67 536.79 574.33 585.84 594.18 595.92 612.95 645.66 654.98 666.08 683.47 688.84 708.10 729.48 748.16 763.59 828.02 842.56 852.86 868.22 897.88 903.88 914.18 920.12 962.46 986.68 1023.72 1031.75 1039.36 1043.35 1050.17 1081.70 1136.48 1137.72 1150.09 1177.15 1192.70 1202.42 1212.46 1235.51 1249.96 1271.74 1300.16 1306.31 1315.02 1330.42 1332.76 1350.54 1370.11 1384.90 1386.85 1401.14 1418.43 1441.46 1483.57 1493.24 1503.50 1513.40 1526.73 1558.01 1583.49 1607.00 1619.10 1626.50 1661.65 1676.97 1723.84 1738.89 1840.51 2062.45 2975.08 2980.96 3018.67 3028.85 3050.34 3051.50 3078.85 3080.47 3088.85 3115.08 3143.47 3364.14 3424.69 3477.05 3517.57 3660.02 3687.62</array>
                  <array dataType="xsd:double" dictRef="o:t2" size="111">0.000944 0.002064 0.002709 0.002578 0.003610 0.001321 0.002342 0.001338 0.001830 0.000408 0.001270 0.002622 0.001001 0.007319 0.002557 0.003605 0.001476 0.008019 0.001233 0.008773 0.000118 0.000400 0.000681 0.001474 0.007157 0.000544 0.002259 0.000326 0.001634 0.012274 0.001520 0.000927 0.000042 0.004384 0.003214 0.011289 0.001739 0.000724 0.003916 0.001415 0.001569 0.000069 0.000824 0.001159 0.000409 0.000516 0.004481 0.000373 0.000153 0.000135 0.000063 0.000018 0.000617 0.000079 0.000291 0.000431 0.002668 0.000526 0.001182 0.001106 0.003306 0.001076 0.000792 0.002065 0.001813 0.002596 0.005058 0.001496 0.000290 0.003887 0.000766 0.005731 0.007237 0.000770 0.005845 0.000744 0.004207 0.000840 0.000960 0.000913 0.000582 0.001342 0.000207 0.001960 0.015545 0.003831 0.015195 0.000470 0.002619 0.004973 0.010293 0.001233 0.008204 0.042009 0.000324 0.000255 0.000142 0.000030 0.000056 0.000002 0.000131 0.000253 0.000108 0.000011 0.000007 0.000944 0.000862 0.001067 0.001338 0.000734 0.001602</array>
                  <matrix cols="3"
                          dataType="xsd:double"
                          dictRef="cc:displacement"
                          rows="111">0.013535 0.015618 -0.022735 0.034564 0.001004 0.029459 -0.051251 -0.002705 -0.008687 -0.023163 -0.024215 -0.038150 0.033118 0.019209 -0.046302 -0.010898 -0.004757 -0.034344 0.038372 0.005131 0.029031 0.017766 0.006750 -0.031256 0.028942 0.018026 -0.025830 -0.005447 -0.018744 0.005190 -0.019735 -0.019018 0.022770 -0.037816 -0.014927 0.031127 -0.028626 -0.009048 -0.009994 -0.072387 0.020884 -0.040538 -0.045105 -0.019924 -0.011222 -0.056648 -0.016928 0.010448 0.022533 -0.016812 0.026192 -0.070910 -0.008118 -0.054086 0.018213 -0.002269 -0.029939 -0.082411 -0.009062 -0.043586 0.001272 0.005888 0.009028 -0.016003 0.006578 -0.010056 -0.024462 0.006709 -0.006170 0.034063 -0.016281 -0.006950 0.061327 0.029714 0.050134 0.014543 0.017818 0.003824 -0.045961 -0.011703 0.003130 -0.005610 0.009395 -0.014346 -0.015408 -0.020954 0.030940 0.085860 0.012369 -0.068914 0.002977 -0.019468 0.033642 0.025952 -0.001215 -0.015863 -0.004497 -0.003990 0.002456 0.056396 0.020230 0.028173 0.007858 -0.014553 0.054228 0.093489 0.049548 0.009671 -0.022992 0.007724 0.033916 0.015844 0.015513 0.015242 -0.003019 0.008439 0.061934 0.000797 -0.004546 -0.037329 0.007810 0.016837 0.034999 0.004353 0.001708 -0.006837 0.027423 0.004637 -0.007107 0.023312 0.014522 -0.020110 -0.016344 -0.006616 0.009898 0.015549 -0.002769 0.016314 -0.038181 -0.004968 0.054758 -0.017315 -0.003567 -0.007795 0.010703 0.002273 0.005743 -0.007649 -0.008337 0.002734 -0.003321 0.007154 0.000686 0.003559 -0.001549 -0.001712 -0.000133 0.024799 0.001453 0.004698 -0.003725 -0.006550 0.014700 -0.008059 0.003169 0.000684 0.016690 0.012343 0.046706 -0.020391 -0.008437 -0.012487 -0.017844 0.007200 0.000138 -0.012903 -0.031861 0.017110 0.025092 -0.013566 0.052213 0.019004 0.014791 -0.000088 -0.018269 0.027253 0.012206 -0.000462 0.025347 -0.034736 -0.008621 -0.028004 -0.001196 -0.002337 -0.042493 0.047359 0.016970 0.008095 0.037827 0.007894 0.059710 -0.036771 0.004713 -0.011042 0.016255 0.005025 0.000375 0.040786 0.044497 -0.015601 0.016510 -0.020102 0.009476 0.063953 0.031522 -0.025433 0.063998 0.036752 -0.042315 0.000569 0.022010 -0.016892 -0.014909 0.014192 -0.073628 -0.025886 -0.003958 0.007605 0.063099 0.014974 0.001341 0.026178 0.005528 0.011153 -0.020387 0.009341 -0.021379 -0.027673 -0.008090 -0.009047 -0.022275 -0.009221 -0.000683 0.017410 0.002082 -0.032168 -0.008349 0.011596 0.001783 0.016839 0.006936 0.040356 0.104618 -0.012031 0.066746 0.002284 -0.057886 0.021784 0.121114 -0.014919 0.017419 0.013559 -0.012484 -0.011413 -0.038830 -0.004845 -0.032982 0.058055 -0.030558 0.025862 0.071187 0.069536 0.019748 -0.020268 -0.014366 0.024825 -0.035614 0.049873 0.066695 -0.177105 -0.013332 -0.102300 -0.013747 0.009510 -0.006648 -0.004976 -0.011657 0.009733 -0.011012 -0.004548 0.000351 -0.001355 -0.000763 -0.005249 0.006824 -0.002899 0.001142 0.001280 -0.000153 -0.000650 -0.011080 -0.000438 0.002842 0.007415 -0.010459 0.009405 0.006157 -0.002726 0.007892 -0.000281 0.003230 -0.000381 -0.000016 0.002586 0.000576 0.016894 -0.022328 0.012662 0.012500 -0.005068 -0.026083 -0.014306 0.029043 0.004395 0.029894 -0.020934 -0.002548 -0.010932 0.012946 0.021137 -0.018124 0.021074 -0.028803</matrix>
               </module>
               <module cmlx:templateRef="irspectrum">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="111">6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116</array>
                  <array dataType="xsd:double" dictRef="cc:frequency" size="111">25.80 29.55 44.12 54.15 60.75 71.15 92.63 96.11 125.48 153.48 173.43 204.39 218.78 246.96 269.01 321.28 330.48 371.66 372.37 382.22 390.76 423.14 430.00 438.86 448.66 460.88 496.62 511.18 529.18 541.96 560.21 582.77 603.51 624.56 651.30 659.97 683.09 724.53 740.06 750.96 826.34 839.34 859.04 866.12 877.88 887.49 911.36 914.89 952.58 975.16 995.86 1014.82 1044.27 1046.96 1055.06 1100.34 1122.81 1135.45 1145.05 1176.34 1192.66 1194.37 1209.72 1237.79 1249.48 1263.06 1287.94 1317.69 1319.57 1323.22 1340.18 1348.81 1371.87 1373.37 1383.28 1393.32 1413.63 1443.29 1476.55 1491.71 1498.93 1508.32 1516.17 1580.21 1583.10 1595.92 1666.36 1675.99 1698.48 1706.07 1745.08 1792.20 1909.59 2409.25 3076.03 3095.71 3118.64 3128.55 3151.17 3161.65 3173.84 3184.89 3187.85 3209.88 3235.60 3496.67 3560.81 3630.69 3673.36 3862.58 3877.77</array>
                  <array dataType="xsd:double" dictRef="o:t2" size="111">0.006192 0.008327 0.012087 0.005776 0.006829 0.005775 0.002132 0.002759 0.003372 0.000261 0.001057 0.000557 0.002067 0.003437 0.002919 0.003387 0.002060 0.004786 0.010915 0.006974 0.012188 0.000583 0.000398 0.000272 0.013581 0.008302 0.001648 0.000522 0.001184 0.005536 0.002456 0.002964 0.004165 0.002238 0.002886 0.000205 0.000613 0.000570 0.002456 0.000417 0.001408 0.000887 0.000280 0.001048 0.001324 0.002947 0.001119 0.000460 0.000093 0.000036 0.000007 0.000050 0.000056 0.000298 0.000776 0.000453 0.001021 0.003523 0.000924 0.000645 0.001017 0.005982 0.001038 0.000850 0.000441 0.001853 0.004051 0.002291 0.005366 0.003419 0.000493 0.005235 0.000989 0.001960 0.003405 0.000111 0.002199 0.002493 0.000410 0.000826 0.000359 0.001570 0.000754 0.002966 0.004844 0.008184 0.000307 0.000354 0.006634 0.009212 0.006573 0.010857 0.008275 0.037149 0.000314 0.000245 0.000101 0.000028 0.000069 0.000002 0.000270 0.000063 0.000108 0.000015 0.000003 0.000967 0.000876 0.001054 0.001236 0.000746 0.001609</array>
                  <matrix cols="3"
                          dataType="xsd:double"
                          dictRef="cc:displacement"
                          rows="111">-0.044856 0.037762 -0.052474 -0.075230 -0.033134 0.039618 -0.090720 -0.035957 -0.050636 0.010696 0.023201 -0.071575 0.078627 0.025370 0.001740 -0.057685 -0.022473 -0.044071 -0.001323 -0.006789 0.045650 -0.025890 -0.001359 0.045685 -0.031264 -0.030529 0.038246 0.001861 0.015035 -0.005619 -0.013922 -0.008571 0.028101 -0.016754 -0.003109 -0.016324 0.032538 0.015969 -0.027439 0.052871 -0.016812 0.018951 0.048513 0.020255 0.012452 -0.055757 -0.011521 0.012067 0.007469 0.028894 -0.034195 -0.057115 -0.012399 -0.037014 0.050954 0.000830 -0.091205 -0.077152 -0.014183 -0.028645 0.108881 0.012993 -0.012820 -0.002957 0.012551 0.020417 0.016915 -0.000483 0.010565 0.012571 -0.007799 0.007298 0.104714 0.022227 0.046065 -0.087504 -0.012949 -0.021844 0.015102 -0.016936 -0.033668 -0.014058 -0.004587 -0.017429 -0.004983 -0.018160 -0.028796 -0.048655 -0.042226 0.037228 0.006795 -0.012680 0.047421 -0.035271 -0.040706 0.007958 0.016366 0.006770 -0.062056 -0.040941 -0.002287 0.023590 0.035050 0.009448 0.039603 -0.011030 -0.006251 -0.006625 0.002615 -0.018382 -0.016372 0.022148 0.007470 0.004821 -0.008755 -0.008555 -0.048023 -0.007157 -0.002614 -0.018946 -0.022625 -0.019380 -0.022816 -0.014956 0.004835 0.025300 -0.012066 -0.006061 0.009889 -0.028923 -0.003344 0.014164 0.025371 0.011990 -0.023167 -0.033765 -0.006779 0.041970 0.000966 0.000790 -0.033429 0.016587 0.001272 0.013532 0.007646 0.005790 -0.000938 -0.002972 0.004871 0.001723 0.000166 -0.002382 -0.001203 0.004468 0.002014 -0.005134 0.000362 -0.006697 -0.003375 -0.011225 -0.012412 -0.004272 -0.021711 0.017446 0.000439 0.010277 -0.016134 -0.009346 0.007377 -0.007183 -0.030243 -0.058931 -0.000450 0.007065 -0.004602 0.029857 -0.003435 -0.003261 -0.022325 0.011645 0.010512 0.003078 0.029942 -0.051445 -0.020389 -0.054038 -0.010713 0.000591 -0.030382 -0.000775 0.004202 0.028848 -0.019258 -0.008160 -0.001864 0.038573 0.018764 -0.003584 -0.042037 -0.027987 0.038741 0.025337 0.029329 -0.028087 -0.053359 -0.049177 -0.010012 -0.029316 0.011575 -0.049252 0.009130 -0.013393 0.015179 0.051021 0.033199 -0.039116 -0.016764 -0.009026 -0.025034 -0.017745 0.014822 -0.037758 -0.027079 -0.022940 0.046322 -0.001279 -0.001671 -0.010338 0.041610 0.015971 -0.014588 -0.048139 -0.013050 -0.002336 0.017473 0.009293 0.004245 0.027881 0.005221 0.004673 -0.007062 0.011063 -0.013649 -0.024596 -0.005002 0.030663 -0.025778 -0.000763 0.009409 -0.021905 0.001128 -0.049852 0.025483 -0.045535 0.046061 0.073984 0.034533 0.038954 0.004419 -0.012240 0.011716 0.005078 0.006833 0.016792 -0.072237 0.032573 0.018837 -0.088903 0.020685 -0.029670 0.068861 -0.014451 0.040284 0.072534 0.074302 0.008685 -0.034227 0.047263 0.069781 -0.171772 -0.013459 -0.086385 -0.013353 0.009414 -0.006833 -0.005035 -0.011037 0.009882 0.009200 0.003596 0.001726 -0.000697 -0.000742 -0.005199 -0.006473 0.004547 -0.002604 -0.001050 -0.000708 0.000907 0.009092 -0.010075 0.009243 0.007795 0.000933 -0.001020 0.006040 -0.002250 0.008175 -0.000804 0.003630 -0.000843 0.000295 -0.001715 -0.000249 0.018651 -0.021415 0.012654 0.012297 -0.004312 -0.026570 -0.015341 0.028043 0.005641 0.028405 -0.020475 -0.003187 -0.011246 0.011567 0.022034 -0.017153 0.019927 -0.030288</matrix>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
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                  </list>
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         <module dictRef="cc:finalization" id="finalization">
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                  </module>
               </property>
            </propertyList>
            <molecule id="molecule">
               <atomArray>
                  <atom elementType="N"
                        id="a1"
                        x3="-2.415724"
                        y3="-1.656633"
                        z3="-1.741863"/>
                  <atom elementType="H"
                        id="a2"
                        x3="-3.024088"
                        y3="-0.907169"
                        z3="-1.458565"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.625817"
                        y3="-2.305295"
                        z3="-3.035638"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.628692"
                        y3="-3.835767"
                        z3="-2.965229"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-3.589078"
                        y3="-1.976719"
                        z3="-3.427772"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-1.842875"
                        y3="-2.025264"
                        z3="-3.73744"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-2.175993"
                        y3="-4.503653"
                        z3="-3.840369"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.287916"
                        y3="-1.882567"
                        z3="-1.059153"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.022883"
                        y3="-1.086895"
                        z3="0.217037"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-0.479444"
                        y3="-2.731754"
                        z3="-1.438089"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-0.034973"
                        y3="-0.039395"
                        z3="0.038525"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.738306"
                        y3="-1.795697"
                        z3="0.997459"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.936187"
                        y3="-0.607062"
                        z3="0.567775"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.393254"
                        y3="0.903849"
                        z3="0.053059"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.334319"
                        y3="-0.003833"
                        z3="-0.013016"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.273526"
                        y3="-1.219185"
                        z3="-0.106565"/>
                  <atom elementType="O"
                        id="a17"
                        x3="1.897606"
                        y3="1.067275"
                        z3="-0.022886"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.960516"
                        y3="-1.107723"
                        z3="0.733231"/>
                  <atom elementType="O"
                        id="a19"
                        x3="-3.209296"
                        y3="-4.385812"
                        z3="-1.879423"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.567668"
                        y3="-3.709307"
                        z3="-1.297319"/>
                  <atom elementType="N"
                        id="a21"
                        x3="1.656722"
                        y3="-2.582742"
                        z3="0.010998"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.346845"
                        y3="-3.280841"
                        z3="-0.26331"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.380154"
                        y3="-2.795298"
                        z3="0.966592"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.797314"
                        y3="-2.703058"
                        z3="-0.638357"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.068051"
                        y3="-1.14596"
                        z3="-1.423684"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.831095"
                        y3="-1.93023"
                        z3="-1.404182"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.591367"
                        y3="-0.19132"
                        z3="-1.412899"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.199915"
                        y3="-1.280025"
                        z3="-2.651079"/>
                  <atom elementType="C"
                        id="a29"
                        x3="2.035462"
                        y3="-2.508404"
                        z3="-3.290013"/>
                  <atom elementType="C"
                        id="a30"
                        x3="1.519933"
                        y3="-0.174865"
                        z3="-3.158233"/>
                  <atom elementType="C"
                        id="a31"
                        x3="1.200283"
                        y3="-2.649068"
                        z3="-4.385042"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.58331"
                        y3="-3.379455"
                        z3="-2.940802"/>
                  <atom elementType="C"
                        id="a33"
                        x3="0.68315"
                        y3="-0.29712"
                        z3="-4.257694"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.658555"
                        y3="0.799494"
                        z3="-2.702782"/>
                  <atom elementType="C"
                        id="a35"
                        x3="0.52064"
                        y3="-1.536969"
                        z3="-4.872222"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.066944"
                        y3="-3.604343"
                        z3="-4.876084"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.17518"
                        y3="0.576723"
                        z3="-4.653544"/>
                  <atom elementType="O"
                        id="a38"
                        x3="-0.300939"
                        y3="-1.721161"
                        z3="-5.939599"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.570138"
                        y3="-0.874236"
                        z3="-6.304131"/>
               </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 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 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">-1047.10293944</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">1848.36589057</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-2895.46883001</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-5080.09982619</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2184.63099618</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2089.07002433</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1041.96708489</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00492900</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">78.000000031282</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">78.000000031282</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">156.000000062564</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-91.578803283372</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-6.616448582071</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-98.195251865443</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">-1046.85165324</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1046.85070903</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1046.85070903</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.06302795</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-1046.91373698</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.27740691</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">-1046.85320473</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1046.85226052</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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167.5196 167.6298 168.6029 170.3322 170.8423 171.6697 172.6321 173.0954 173.5490 174.4978 175.6238 175.7671 176.2361 176.4439 176.5982 176.8008 177.2733 177.6549 178.3989 178.8108 179.9063 180.3477 180.6423 180.8640 182.4303 183.5228 184.3598 184.4708 184.8642 186.0524 186.2360 186.6720 186.8010 187.1878 188.6107 188.7020 190.2854 191.0205 191.8406 192.8731 193.4797 194.9311 194.9857 196.4257 201.8797 204.0238 204.6112 205.0500 206.2403 620.1419 626.3317 628.3705 631.8828 632.3764 633.0494 633.8525 634.6516 635.6362 636.8853 638.7293 639.1823 654.5468 895.6301 897.2613 900.5677 1195.2305 1195.6360 1196.7328 1200.3486 1201.4235</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">-0.216807 0.202136 -0.059201 0.267130 0.149763 0.116374 -0.249771 0.329112 -0.189288 -0.358969 -0.158316 0.136277 0.131260 0.198208 0.142790 0.032210 -0.289743 0.164622 -0.215033 0.200716 -0.095010 0.221554 0.210985 0.220313 -0.229709 0.129817 0.160252 0.098248 -0.220380 -0.236916 -0.047478 0.112957 -0.101860 0.154623 0.088508 0.146606 0.116323 -0.276172 0.213866</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">0.341993 -0.013740 -0.024892 -0.448884 0.037288 0.039736 0.166286 -0.349477 -0.048111 0.207456 0.319817 0.027633 0.038229 -0.002981 -0.380517 -0.048078 0.134937 0.045645 0.379992 -0.117255 0.587928 0.043639 0.030673 -0.078541 0.003925 0.034240 0.050733 -0.109647 -0.008591 0.000527 0.011370 0.020271 -0.026344 0.030434 -0.205964 0.034448 0.020057 0.363291 -0.107525</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">7.2168 0.7979 6.0592 5.7329 0.8502 0.8836 8.2498 5.6709 6.1893 8.3590 7.1583 0.8637 0.8687 0.8018 5.8572 5.9678 8.2897 0.8354 8.2150 0.7993 7.0950 0.7784 0.7890 0.7797 6.2297 0.8702 0.8397 5.9018 6.2204 6.2369 6.0475 0.8870 6.1019 0.8454 5.9115 0.8534 0.8837 8.2762 0.7861</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">-0.2168 0.2021 -0.0592 0.2671 0.1498 0.1164 -0.2498 0.3291 -0.1893 -0.3590 -0.1583 0.1363 0.1313 0.1982 0.1428 0.0322 -0.2897 0.1646 -0.2150 0.2007 -0.0950 0.2216 0.2110 0.2203 -0.2297 0.1298 0.1603 0.0982 -0.2204 -0.2369 -0.0475 0.1130 -0.1019 0.1546 0.0885 0.1466 0.1163 -0.2762 0.2139</array>
                     <array dataType="xsd:double" dictRef="o:va" size="39">3.2055 0.9952 3.7858 4.3634 0.9912 1.0483 2.2531 4.0280 3.9240 2.1452 3.0337 0.9971 1.0077 1.0129 4.3678 3.7516 2.2288 1.0063 2.2230 1.0389 3.5438 0.9840 0.9849 1.1185 3.8930 1.0027 1.0139 3.4839 4.0381 4.0302 3.9452 1.0062 3.8462 1.0086 4.1120 1.0085 1.0060 2.2037 1.0284</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="39">3.2055 0.9952 3.7858 4.3634 0.9912 1.0483 2.2531 4.0280 3.9240 2.1452 3.0337 0.9971 1.0077 1.0129 4.3678 3.7516 2.2288 1.0063 2.2230 1.0389 3.5438 0.9840 0.9849 1.1185 3.8930 1.0027 1.0139 3.4839 4.0381 4.0302 3.9452 1.0062 3.8462 1.0086 4.1120 1.0085 1.0060 2.2037 1.0284</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="39">0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="40">0.9558 0.8678 1.3036 0.9426 0.9739 0.9731 2.1738 1.1912 0.8840 1.7667 0.9206 1.0204 0.9999 0.2864 0.9443 1.1721 0.9332 2.1213 0.9744 0.8470 0.9365 0.9786 0.9323 0.9516 0.7835 1.0303 0.9953 0.8227 1.3039 1.3865 1.5115 0.9870 1.4660 0.9362 1.4123 0.9518 1.3789 0.9595 1.1294 0.9911</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="40">0 1 0 2 0 7 2 3 2 4 2 5 3 6 3 18 7 8 7 9 8 10 8 11 8 12 9 23 10 13 10 14 14 15 14 16 15 17 15 20 15 24 18 19 20 21 20 22 20 23 24 25 24 26 24 27 27 28 27 29 28 30 28 31 29 32 29 33 30 34 30 35 32 34 32 36 34 37 37 38</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.088041114</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.196729087133</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">3.64318 -4.15693 -0.51375 3.00819 -1.97861 1.02957 6.52082 -3.06311 3.45772</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">3.64414</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">9.26267</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">-1047.19672909</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.32346009</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.01722572</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">-1046.85321073</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.02005826</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.32346009</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.34351836</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1046.85321073</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1046.85226652</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
