<?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="-1.713612"
                        y3="-0.242956"
                        z3="-3.041922"/>
                  <atom elementType="H"
                        id="a2"
                        x3="-1.455655"
                        y3="-0.022091"
                        z3="-4.006292"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-3.010297"
                        y3="0.221563"
                        z3="-2.586398"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.928704"
                        y3="1.507733"
                        z3="-1.754798"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-3.657191"
                        y3="0.388816"
                        z3="-3.460229"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-3.52319"
                        y3="-0.539954"
                        z3="-1.968402"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.964878"
                        y3="1.83289"
                        z3="-1.084927"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.645026"
                        y3="-0.631241"
                        z3="-2.285294"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.844864"
                        y3="-0.908551"
                        z3="-0.780522"/>
                  <atom elementType="O"
                        id="a10"
                        x3="0.479524"
                        y3="-0.774013"
                        z3="-2.759393"/>
                  <atom elementType="N"
                        id="a11"
                        x3="0.0000"
                        y3="0.0000"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.554747"
                        y3="-1.963477"
                        z3="-0.621525"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.881173"
                        y3="-0.793798"
                        z3="-0.430538"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.357541"
                        y3="0.962075"
                        z3="-0.085994"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.389893"
                        y3="0.0000"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.115136"
                        y3="-1.343705"
                        z3="0.245221"/>
                  <atom elementType="O"
                        id="a17"
                        x3="2.05356"
                        y3="1.021911"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.08827"
                        y3="-1.059553"
                        z3="0.671318"/>
                  <atom elementType="O"
                        id="a19"
                        x3="-4.069683"
                        y3="2.203176"
                        z3="-1.822206"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.983146"
                        y3="2.990601"
                        z3="-1.240632"/>
                  <atom elementType="N"
                        id="a21"
                        x3="1.398401"
                        y3="-2.104266"
                        z3="1.367168"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.707365"
                        y3="-3.106971"
                        z3="1.321925"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.619677"
                        y3="-1.717322"
                        z3="2.296354"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.373865"
                        y3="-2.048995"
                        z3="1.248551"/>
                  <atom elementType="C"
                        id="a25"
                        x3="2.358449"
                        y3="-2.313976"
                        z3="-0.935683"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.009208"
                        y3="-1.775372"
                        z3="-1.642664"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.423992"
                        y3="-2.507218"
                        z3="-1.483056"/>
                  <atom elementType="C"
                        id="a28"
                        x3="2.988804"
                        y3="-3.59309"
                        z3="-0.429434"/>
                  <atom elementType="C"
                        id="a29"
                        x3="2.195819"
                        y3="-4.741024"
                        z3="-0.192828"/>
                  <atom elementType="C"
                        id="a30"
                        x3="4.356959"
                        y3="-3.655812"
                        z3="-0.093443"/>
                  <atom elementType="C"
                        id="a31"
                        x3="2.741094"
                        y3="-5.907312"
                        z3="0.355677"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.138593"
                        y3="-4.741153"
                        z3="-0.48989"/>
                  <atom elementType="C"
                        id="a33"
                        x3="4.916377"
                        y3="-4.816588"
                        z3="0.447001"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.003386"
                        y3="-2.789259"
                        z3="-0.274661"/>
                  <atom elementType="C"
                        id="a35"
                        x3="4.111533"
                        y3="-5.952703"
                        z3="0.680141"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.130528"
                        y3="-6.799897"
                        z3="0.517171"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.986311"
                        y3="-4.849165"
                        z3="0.683119"/>
                  <atom elementType="O"
                        id="a38"
                        x3="4.588984"
                        y3="-7.105244"
                        z3="1.201893"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.549502"
                        y3="-7.033079"
                        z3="1.353486"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a24" 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_cc_097_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">1684.4191751370 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-09</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-14 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-09 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-06 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">8.455e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.174 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Threshold for overlap eigenvalues</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of eigenvalues below threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for construction of square roots</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.085 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.263 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_cc_097_OptFreq</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">HFTyp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">RHF</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Charge</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Mult</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NEL</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">156</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">903</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1692.6781442283 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold II (energy diff.)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-09</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Micro threshold</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.100</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum threshold for Micro iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">NR start threshold (gradient norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.001</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Initial trust radius</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.400</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Minimum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum AH scaling param. (alpha)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1000.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Orbital update algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Taylor</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">David. guess</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Maximum white noise</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Quad. conv. algorithm</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">NR</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVSOSCF</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">150</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SOSCFStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.003300</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">LevelShift</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.2500</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ShiftErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0010</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVZerner</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDamp</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampFac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.7000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMax</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.9800</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampMin</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.0000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DampErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.1000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVRico</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="SCF Procedure">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">MaxIter</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">125</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">SCFMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Direct</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Integral package</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">SHARK and LIBINT hybrid scheme</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DirectResetFreq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Thresh</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-12 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-14 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Tolerance">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvCheckMode</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Total+1el-Energy</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ConvForced</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolE</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-09 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">1-El. energy change</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-06 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolG</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.000e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Diagonalization of the overlap matrix">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Smallest eigenvalue</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">7.555e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.207 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">0.101 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.313 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="-1.713612"
                                 y3="-0.242956"
                                 z3="-3.041922">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-1.455655"
                                 y3="-0.022091"
                                 z3="-4.006292">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-3.010297"
                                 y3="0.221563"
                                 z3="-2.586398">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.928704"
                                 y3="1.507733"
                                 z3="-1.754798">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a5"
                                 x3="-3.657191"
                                 y3="0.388816"
                                 z3="-3.460229">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="-3.52319"
                                 y3="-0.539954"
                                 z3="-1.968402">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.964878"
                                 y3="1.83289"
                                 z3="-1.084927">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.645026"
                                 y3="-0.631241"
                                 z3="-2.285294">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.844864"
                                 y3="-0.908551"
                                 z3="-0.780522">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.479524"
                                 y3="-0.774013"
                                 z3="-2.759393">
                              <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="-0.554747"
                                 y3="-1.963477"
                                 z3="-0.621525">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.881173"
                                 y3="-0.793798"
                                 z3="-0.430538">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.357541"
                                 y3="0.962075"
                                 z3="-0.085994">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.389893"
                                 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="2.115136"
                                 y3="-1.343705"
                                 z3="0.245221">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.05356"
                                 y3="1.021911"
                                 z3="0.0000">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.08827"
                                 y3="-1.059553"
                                 z3="0.671318">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-4.069683"
                                 y3="2.203176"
                                 z3="-1.822206">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.983146"
                                 y3="2.990601"
                                 z3="-1.240632">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a21"
                                 x3="1.398401"
                                 y3="-2.104266"
                                 z3="1.367168">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.707365"
                                 y3="-3.106971"
                                 z3="1.321925">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.619677"
                                 y3="-1.717322"
                                 z3="2.296354">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.373865"
                                 y3="-2.048995"
                                 z3="1.248551">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.358449"
                                 y3="-2.313976"
                                 z3="-0.935683">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.009208"
                                 y3="-1.775372"
                                 z3="-1.642664">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.423992"
                                 y3="-2.507218"
                                 z3="-1.483056">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="2.988804"
                                 y3="-3.59309"
                                 z3="-0.429434">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="2.195819"
                                 y3="-4.741024"
                                 z3="-0.192828">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.356959"
                                 y3="-3.655812"
                                 z3="-0.093443">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="2.741094"
                                 y3="-5.907312"
                                 z3="0.355677">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.138593"
                                 y3="-4.741153"
                                 z3="-0.48989">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="4.916377"
                                 y3="-4.816588"
                                 z3="0.447001">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.003386"
                                 y3="-2.789259"
                                 z3="-0.274661">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="4.111533"
                                 y3="-5.952703"
                                 z3="0.680141">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.130528"
                                 y3="-6.799897"
                                 z3="0.517171">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.986311"
                                 y3="-4.849165"
                                 z3="0.683119">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a38"
                                 x3="4.588984"
                                 y3="-7.105244"
                                 z3="1.201893">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.549502"
                                 y3="-7.033079"
                                 z3="1.353486">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a24" 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="-1.695315"
                              y3="-0.23268"
                              z3="-3.03552"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.441929"
                              y3="-0.01429"
                              z3="-3.987192"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.991313"
                              y3="0.216272"
                              z3="-2.583749"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.931906"
                              y3="1.496059"
                              z3="-1.759787"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-3.628716"
                              y3="0.376109"
                              z3="-3.451322"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-3.493795"
                              y3="-0.540023"
                              z3="-1.974239"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-1.982784"
                              y3="1.833655"
                              z3="-1.099479"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.63406"
                              y3="-0.610918"
                              z3="-2.280917"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.828034"
                              y3="-0.895097"
                              z3="-0.786544"/>
                        <atom elementType="O"
                              id="a10"
                              x3="0.47844"
                              y3="-0.749075"
                              z3="-2.750635"/>
                        <atom elementType="N"
                              id="a11"
                              x3="0.01512"
                              y3="-0.003258"
                              z3="0.001153"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.548206"
                              y3="-1.940943"
                              z3="-0.640689"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.852699"
                              y3="-0.777602"
                              z3="-0.443105"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.318675"
                              y3="0.952286"
                              z3="-0.074069"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.396749"
                              y3="-0.026006"
                              z3="-0.002399"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.110883"
                              y3="-1.364194"
                              z3="0.253943"/>
                        <atom elementType="O"
                              id="a17"
                              x3="2.063992"
                              y3="0.976597"
                              z3="-0.012857"/>
                        <atom elementType="H"
                              id="a18"
                              x3="3.078866"
                              y3="-1.084837"
                              z3="0.666112"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-4.077097"
                              y3="2.171947"
                              z3="-1.823176"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.007069"
                              y3="2.950884"
                              z3="-1.253986"/>
                        <atom elementType="N"
                              id="a21"
                              x3="1.397985"
                              y3="-2.095805"
                              z3="1.378619"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.696297"
                              y3="-3.08161"
                              z3="1.356932"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.627106"
                              y3="-1.693772"
                              z3="2.286087"/>
                        <atom elementType="H"
                              id="a24"
                              x3="0.386302"
                              y3="-2.038045"
                              z3="1.267252"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.33956"
                              y3="-2.327972"
                              z3="-0.918823"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.977936"
                              y3="-1.799137"
                              z3="-1.627053"/>
                        <atom elementType="H"
                              id="a27"
                              x3="1.41355"
                              y3="-2.53026"
                              z3="-1.451374"/>
                        <atom elementType="C"
                              id="a28"
                              x3="2.975766"
                              y3="-3.602395"
                              z3="-0.420305"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.198779"
                              y3="-4.740387"
                              z3="-0.191273"/>
                        <atom elementType="C"
                              id="a30"
                              x3="4.331082"
                              y3="-3.657112"
                              z3="-0.09709"/>
                        <atom elementType="C"
                              id="a31"
                              x3="2.746075"
                              y3="-5.895618"
                              z3="0.34738"/>
                        <atom elementType="H"
                              id="a32"
                              x3="1.1501"
                              y3="-4.741611"
                              z3="-0.477627"/>
                        <atom elementType="C"
                              id="a33"
                              x3="4.894114"
                              y3="-4.805703"
                              z3="0.434446"/>
                        <atom elementType="H"
                              id="a34"
                              x3="4.964633"
                              y3="-2.794647"
                              z3="-0.278436"/>
                        <atom elementType="C"
                              id="a35"
                              x3="4.1013"
                              y3="-5.930863"
                              z3="0.663584"/>
                        <atom elementType="H"
                              id="a36"
                              x3="2.145298"
                              y3="-6.781918"
                              z3="0.507753"/>
                        <atom elementType="H"
                              id="a37"
                              x3="5.953942"
                              y3="-4.833647"
                              z3="0.664882"/>
                        <atom elementType="O"
                              id="a38"
                              x3="4.588399"
                              y3="-7.080819"
                              z3="1.181946"/>
                        <atom elementType="H"
                              id="a39"
                              x3="5.534845"
                              y3="-7.012585"
                              z3="1.329849"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a4 a19" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a13" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a25" order="S"/>
                        <bond atomRefs2="a16 a21" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" 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="-1.68383"
                              y3="-0.223037"
                              z3="-3.039117"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.428322"
                              y3="-0.006026"
                              z3="-3.990635"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.984747"
                              y3="0.216742"
                              z3="-2.593671"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.937768"
                              y3="1.49386"
                              z3="-1.765072"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-3.616842"
                              y3="0.377248"
                              z3="-3.464952"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-3.488427"
                              y3="-0.544162"
                              z3="-1.990953"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-1.988285"
                              y3="1.84452"
                              z3="-1.111543"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.623705"
                              y3="-0.587588"
                              z3="-2.276808"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.82585"
                              y3="-0.873204"
                              z3="-0.784213"/>
                        <atom elementType="O"
                              id="a10"
                              x3="0.493508"
                              y3="-0.717812"
                              z3="-2.738524"/>
                        <atom elementType="N"
                              id="a11"
                              x3="0.024035"
                              y3="0.007406"
                              z3="0.008286"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.557891"
                              y3="-1.922561"
                              z3="-0.640998"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.850018"
                              y3="-0.746166"
                              z3="-0.44342"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.298891"
                              y3="0.967179"
                              z3="-0.063673"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.406077"
                              y3="-0.028163"
                              z3="-0.004771"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.107643"
                              y3="-1.372258"
                              z3="0.253793"/>
                        <atom elementType="O"
                              id="a17"
                              x3="2.083348"
                              y3="0.967836"
                              z3="-0.024353"/>
                        <atom elementType="H"
                              id="a18"
                              x3="3.081011"
                              y3="-1.1019"
                              z3="0.659017"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-4.09486"
                              y3="2.150389"
                              z3="-1.816199"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.033798"
                              y3="2.930347"
                              z3="-1.246901"/>
                        <atom elementType="N"
                              id="a21"
                              x3="1.393599"
                              y3="-2.092026"
                              z3="1.384475"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.696473"
                              y3="-3.0770"
                              z3="1.378402"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.618096"
                              y3="-1.675254"
                              z3="2.286616"/>
                        <atom elementType="H"
                              id="a24"
                              x3="0.381922"
                              y3="-2.04032"
                              z3="1.269322"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.319252"
                              y3="-2.342814"
                              z3="-0.915033"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.942439"
                              y3="-1.818779"
                              z3="-1.639824"/>
                        <atom elementType="H"
                              id="a27"
                              x3="1.384736"
                              y3="-2.555914"
                              z3="-1.428292"/>
                        <atom elementType="C"
                              id="a28"
                              x3="2.965931"
                              y3="-3.611979"
                              z3="-0.415802"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.1972"
                              y3="-4.755798"
                              z3="-0.18719"/>
                        <atom elementType="C"
                              id="a30"
                              x3="4.323026"
                              y3="-3.658017"
                              z3="-0.097455"/>
                        <atom elementType="C"
                              id="a31"
                              x3="2.753693"
                              y3="-5.908189"
                              z3="0.347996"/>
                        <atom elementType="H"
                              id="a32"
                              x3="1.14705"
                              y3="-4.762047"
                              z3="-0.467377"/>
                        <atom elementType="C"
                              id="a33"
                              x3="4.895204"
                              y3="-4.803444"
                              z3="0.431341"/>
                        <atom elementType="H"
                              id="a34"
                              x3="4.950438"
                              y3="-2.791501"
                              z3="-0.280485"/>
                        <atom elementType="C"
                              id="a35"
                              x3="4.110155"
                              y3="-5.934364"
                              z3="0.660733"/>
                        <atom elementType="H"
                              id="a36"
                              x3="2.15918"
                              y3="-6.79839"
                              z3="0.509259"/>
                        <atom elementType="H"
                              id="a37"
                              x3="5.955657"
                              y3="-4.824759"
                              z3="0.659062"/>
                        <atom elementType="O"
                              id="a38"
                              x3="4.606007"
                              y3="-7.081618"
                              z3="1.176615"/>
                        <atom elementType="H"
                              id="a39"
                              x3="5.553076"
                              y3="-7.009459"
                              z3="1.320638"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a4 a19" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a13" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a25" order="S"/>
                        <bond atomRefs2="a16 a21" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" 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="-1.655029"
                              y3="-0.204738"
                              z3="-3.04663"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.38921"
                              y3="0.012078"
                              z3="-3.995452"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.965721"
                              y3="0.221676"
                              z3="-2.618353"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.942268"
                              y3="1.493333"
                              z3="-1.780202"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-3.585102"
                              y3="0.385455"
                              z3="-3.498364"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-3.474754"
                              y3="-0.547883"
                              z3="-2.03108"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-1.992252"
                              y3="1.872046"
                              z3="-1.143349"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.601961"
                              y3="-0.545134"
                              z3="-2.264283"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.827423"
                              y3="-0.830548"
                              z3="-0.775037"/>
                        <atom elementType="O"
                              id="a10"
                              x3="0.526226"
                              y3="-0.65871"
                              z3="-2.703496"/>
                        <atom elementType="N"
                              id="a11"
                              x3="0.035766"
                              y3="0.028671"
                              z3="0.026221"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.586175"
                              y3="-1.886562"
                              z3="-0.631386"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.851172"
                              y3="-0.680925"
                              z3="-0.443103"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.266375"
                              y3="0.99566"
                              z3="-0.043063"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.417867"
                              y3="-0.03251"
                              z3="-0.007007"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.096167"
                              y3="-1.388806"
                              z3="0.251298"/>
                        <atom elementType="O"
                              id="a17"
                              x3="2.114783"
                              y3="0.949266"
                              z3="-0.041327"/>
                        <atom elementType="H"
                              id="a18"
                              x3="3.080833"
                              y3="-1.134692"
                              z3="0.639806"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-4.123181"
                              y3="2.108626"
                              z3="-1.803873"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.079474"
                              y3="2.888916"
                              z3="-1.233332"/>
                        <atom elementType="N"
                              id="a21"
                              x3="1.385666"
                              y3="-2.085358"
                              z3="1.398251"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.702126"
                              y3="-3.065394"
                              z3="1.423839"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.597302"
                              y3="-1.636966"
                              z3="2.288566"/>
                        <atom elementType="H"
                              id="a24"
                              x3="0.374026"
                              y3="-2.053126"
                              z3="1.275217"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.271222"
                              y3="-2.376963"
                              z3="-0.907014"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.862622"
                              y3="-1.864391"
                              z3="-1.665668"/>
                        <atom elementType="H"
                              id="a27"
                              x3="1.319081"
                              y3="-2.608246"
                              z3="-1.379158"/>
                        <atom elementType="C"
                              id="a28"
                              x3="2.940045"
                              y3="-3.634902"
                              z3="-0.406911"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.191706"
                              y3="-4.790646"
                              z3="-0.171675"/>
                        <atom elementType="C"
                              id="a30"
                              x3="4.301313"
                              y3="-3.659556"
                              z3="-0.102923"/>
                        <atom elementType="C"
                              id="a31"
                              x3="2.772484"
                              y3="-5.935243"
                              z3="0.354523"/>
                        <atom elementType="H"
                              id="a32"
                              x3="1.138097"
                              y3="-4.811997"
                              z3="-0.437598"/>
                        <atom elementType="C"
                              id="a33"
                              x3="4.897141"
                              y3="-4.796119"
                              z3="0.418859"/>
                        <atom elementType="H"
                              id="a34"
                              x3="4.913297"
                              y3="-2.783197"
                              z3="-0.29209"/>
                        <atom elementType="C"
                              id="a35"
                              x3="4.132504"
                              y3="-5.940281"
                              z3="0.652997"/>
                        <atom elementType="H"
                              id="a36"
                              x3="2.193963"
                              y3="-6.835143"
                              z3="0.520433"/>
                        <atom elementType="H"
                              id="a37"
                              x3="5.959978"
                              y3="-4.800568"
                              z3="0.636484"/>
                        <atom elementType="O"
                              id="a38"
                              x3="4.651782"
                              y3="-7.080719"
                              z3="1.16095"/>
                        <atom elementType="H"
                              id="a39"
                              x3="5.599622"
                              y3="-6.995422"
                              z3="1.293223"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a4 a19" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a13" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a25" order="S"/>
                        <bond atomRefs2="a16 a21" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" 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="-1.647016"
                              y3="-0.202201"
                              z3="-3.048729"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.375406"
                              y3="0.015878"
                              z3="-3.995617"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.959365"
                              y3="0.225726"
                              z3="-2.626931"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.939041"
                              y3="1.496639"
                              z3="-1.787522"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-3.5738"
                              y3="0.391833"
                              z3="-3.510057"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-3.472847"
                              y3="-0.544038"
                              z3="-2.04386"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-1.988154"
                              y3="1.881131"
                              z3="-1.155664"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.598067"
                              y3="-0.540627"
                              z3="-2.260054"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.831268"
                              y3="-0.823922"
                              z3="-0.771499"/>
                        <atom elementType="O"
                              id="a10"
                              x3="0.532845"
                              y3="-0.653284"
                              z3="-2.692436"/>
                        <atom elementType="N"
                              id="a11"
                              x3="0.034219"
                              y3="0.031142"
                              z3="0.0318"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.597619"
                              y3="-1.881253"
                              z3="-0.624932"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.855235"
                              y3="-0.667376"
                              z3="-0.443572"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.264157"
                              y3="0.999314"
                              z3="-0.037174"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.416204"
                              y3="-0.03429"
                              z3="-0.003048"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.09104"
                              y3="-1.3931"
                              z3="0.251859"/>
                        <atom elementType="O"
                              id="a17"
                              x3="2.116092"
                              y3="0.945443"
                              z3="-0.034742"/>
                        <atom elementType="H"
                              id="a18"
                              x3="3.07851"
                              y3="-1.141611"
                              z3="0.634994"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-4.124342"
                              y3="2.104021"
                              z3="-1.804323"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.082595"
                              y3="2.884081"
                              z3="-1.233372"/>
                        <atom elementType="N"
                              id="a21"
                              x3="1.384812"
                              y3="-2.08557"
                              z3="1.403839"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.708777"
                              y3="-3.062812"
                              z3="1.437001"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.591044"
                              y3="-1.628402"
                              z3="2.290978"/>
                        <atom elementType="H"
                              id="a24"
                              x3="0.373177"
                              y3="-2.063631"
                              z3="1.278801"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.256844"
                              y3="-2.38546"
                              z3="-0.904138"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.840884"
                              y3="-1.875677"
                              z3="-1.670283"/>
                        <atom elementType="H"
                              id="a27"
                              x3="1.30034"
                              y3="-2.619322"
                              z3="-1.366494"/>
                        <atom elementType="C"
                              id="a28"
                              x3="2.931541"
                              y3="-3.640879"
                              z3="-0.405198"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.189409"
                              y3="-4.799306"
                              z3="-0.163905"/>
                        <atom elementType="C"
                              id="a30"
                              x3="4.294629"
                              y3="-3.659545"
                              z3="-0.109057"/>
                        <atom elementType="C"
                              id="a31"
                              x3="2.778404"
                              y3="-5.940952"
                              z3="0.359643"/>
                        <atom elementType="H"
                              id="a32"
                              x3="1.13437"
                              y3="-4.825786"
                              z3="-0.423648"/>
                        <atom elementType="C"
                              id="a33"
                              x3="4.898486"
                              y3="-4.792918"
                              z3="0.410234"/>
                        <atom elementType="H"
                              id="a34"
                              x3="4.901766"
                              y3="-2.780766"
                              z3="-0.3027"/>
                        <atom elementType="C"
                              id="a35"
                              x3="4.14024"
                              y3="-5.940167"
                              z3="0.649711"/>
                        <atom elementType="H"
                              id="a36"
                              x3="2.204859"
                              y3="-6.843281"
                              z3="0.52975"/>
                        <atom elementType="H"
                              id="a37"
                              x3="5.962624"
                              y3="-4.792387"
                              z3="0.621533"/>
                        <atom elementType="O"
                              id="a38"
                              x3="4.667626"
                              y3="-7.078083"
                              z3="1.1551"/>
                        <atom elementType="H"
                              id="a39"
                              x3="5.615695"
                              y3="-6.987582"
                              z3="1.282005"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a4 a19" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a13" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a25" order="S"/>
                        <bond atomRefs2="a16 a21" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" 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="-1.639009"
                              y3="-0.1999"
                              z3="-3.052078"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.359318"
                              y3="0.019927"
                              z3="-3.996197"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.9519"
                              y3="0.234148"
                              z3="-2.638088"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.930963"
                              y3="1.504405"
                              z3="-1.797663"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-3.559865"
                              y3="0.404618"
                              z3="-3.52495"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-3.47309"
                              y3="-0.533882"
                              z3="-2.059654"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-1.978517"
                              y3="1.891133"
                              z3="-1.169797"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.596144"
                              y3="-0.540863"
                              z3="-2.25639"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.838981"
                              y3="-0.821444"
                              z3="-0.768731"/>
                        <atom elementType="O"
                              id="a10"
                              x3="0.537271"
                              y3="-0.656303"
                              z3="-2.681288"/>
                        <atom elementType="N"
                              id="a11"
                              x3="0.027306"
                              y3="0.029826"
                              z3="0.037527"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.613467"
                              y3="-1.879926"
                              z3="-0.618031"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.863623"
                              y3="-0.657572"
                              z3="-0.446491"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.268584"
                              y3="0.998797"
                              z3="-0.030156"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.408924"
                              y3="-0.038195"
                              z3="0.006322"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.082266"
                              y3="-1.399247"
                              z3="0.254451"/>
                        <atom elementType="O"
                              id="a17"
                              x3="2.110114"
                              y3="0.9410"
                              z3="-0.014838"/>
                        <atom elementType="H"
                              id="a18"
                              x3="3.072524"
                              y3="-1.149246"
                              z3="0.631439"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-4.117999"
                              y3="2.10882"
                              z3="-1.809318"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.075308"
                              y3="2.888652"
                              z3="-1.238233"/>
                        <atom elementType="N"
                              id="a21"
                              x3="1.382887"
                              y3="-2.089644"
                              z3="1.411842"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.719189"
                              y3="-3.062215"
                              z3="1.453208"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.5809"
                              y3="-1.622078"
                              z3="2.29545"/>
                        <atom elementType="H"
                              id="a24"
                              x3="0.371401"
                              y3="-2.083911"
                              z3="1.284321"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.239231"
                              y3="-2.394974"
                              z3="-0.899826"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.815051"
                              y3="-1.886858"
                              z3="-1.673177"/>
                        <atom elementType="H"
                              id="a27"
                              x3="1.27864"
                              y3="-2.631943"
                              z3="-1.352322"/>
                        <atom elementType="C"
                              id="a28"
                              x3="2.92204"
                              y3="-3.647076"
                              z3="-0.403287"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.187435"
                              y3="-4.807593"
                              z3="-0.149724"/>
                        <atom elementType="C"
                              id="a30"
                              x3="4.28824"
                              y3="-3.659155"
                              z3="-0.121803"/>
                        <atom elementType="C"
                              id="a31"
                              x3="2.787172"
                              y3="-5.945017"
                              z3="0.37091"/>
                        <atom elementType="H"
                              id="a32"
                              x3="1.129877"
                              y3="-4.84006"
                              z3="-0.398468"/>
                        <atom elementType="C"
                              id="a33"
                              x3="4.902692"
                              y3="-4.788175"
                              z3="0.394307"/>
                        <atom elementType="H"
                              id="a34"
                              x3="4.889404"
                              y3="-2.778359"
                              z3="-0.324788"/>
                        <atom elementType="C"
                              id="a35"
                              x3="4.152123"
                              y3="-5.937808"
                              z3="0.645694"/>
                        <atom elementType="H"
                              id="a36"
                              x3="2.219536"
                              y3="-6.849358"
                              z3="0.550099"/>
                        <atom elementType="H"
                              id="a37"
                              x3="5.969135"
                              y3="-4.782235"
                              z3="0.593672"/>
                        <atom elementType="O"
                              id="a38"
                              x3="4.690165"
                              y3="-7.072003"
                              z3="1.148389"/>
                        <atom elementType="H"
                              id="a39"
                              x3="5.638769"
                              y3="-6.975308"
                              z3="1.265961"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a4 a19" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a13" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a25" order="S"/>
                        <bond atomRefs2="a16 a21" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" 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="-1.635983"
                              y3="-0.19724"
                              z3="-3.055067"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.352064"
                              y3="0.023301"
                              z3="-3.997752"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.948317"
                              y3="0.241978"
                              z3="-2.644717"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.924423"
                              y3="1.511315"
                              z3="-1.802983"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-3.552689"
                              y3="0.416172"
                              z3="-3.533327"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-3.474767"
                              y3="-0.524396"
                              z3="-2.068879"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-1.971376"
                              y3="1.894657"
                              z3="-1.174006"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.596706"
                              y3="-0.542185"
                              z3="-2.256322"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.844952"
                              y3="-0.82317"
                              z3="-0.76962"/>
                        <atom elementType="O"
                              id="a10"
                              x3="0.537668"
                              y3="-0.660495"
                              z3="-2.677791"/>
                        <atom elementType="N"
                              id="a11"
                              x3="0.020269"
                              y3="0.025873"
                              z3="0.039803"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.622671"
                              y3="-1.882163"
                              z3="-0.618078"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.870286"
                              y3="-0.656924"
                              z3="-0.450751"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.275137"
                              y3="0.995086"
                              z3="-0.025908"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.401564"
                              y3="-0.042455"
                              z3="0.01393"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.075222"
                              y3="-1.404359"
                              z3="0.257281"/>
                        <atom elementType="O"
                              id="a17"
                              x3="2.102462"
                              y3="0.937279"
                              z3="0.002466"/>
                        <atom elementType="H"
                              id="a18"
                              x3="3.066555"
                              y3="-1.15457"
                              z3="0.631647"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-4.109527"
                              y3="2.119507"
                              z3="-1.815282"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.064495"
                              y3="2.89904"
                              z3="-1.24401"/>
                        <atom elementType="N"
                              id="a21"
                              x3="1.379558"
                              y3="-2.095106"
                              z3="1.416675"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.724089"
                              y3="-3.064522"
                              z3="1.462576"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.571802"
                              y3="-1.621825"
                              z3="2.298537"/>
                        <atom elementType="H"
                              id="a24"
                              x3="0.368343"
                              y3="-2.099747"
                              z3="1.287174"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.229146"
                              y3="-2.400738"
                              z3="-0.896745"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.79992"
                              y3="-1.89214"
                              z3="-1.673419"/>
                        <atom elementType="H"
                              id="a27"
                              x3="1.267067"
                              y3="-2.640877"
                              z3="-1.344432"/>
                        <atom elementType="C"
                              id="a28"
                              x3="2.917979"
                              y3="-3.650246"
                              z3="-0.40193"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.187677"
                              y3="-4.81098"
                              z3="-0.13724"/>
                        <atom elementType="C"
                              id="a30"
                              x3="4.286679"
                              y3="-3.659056"
                              z3="-0.133012"/>
                        <atom elementType="C"
                              id="a31"
                              x3="2.794072"
                              y3="-5.945389"
                              z3="0.382277"/>
                        <atom elementType="H"
                              id="a32"
                              x3="1.128001"
                              y3="-4.846438"
                              z3="-0.37653"/>
                        <atom elementType="C"
                              id="a33"
                              x3="4.907784"
                              y3="-4.785141"
                              z3="0.381496"/>
                        <atom elementType="H"
                              id="a34"
                              x3="4.88435"
                              y3="-2.777948"
                              z3="-0.344728"/>
                        <atom elementType="C"
                              id="a35"
                              x3="4.161495"
                              y3="-5.934946"
                              z3="0.644326"/>
                        <atom elementType="H"
                              id="a36"
                              x3="2.229665"
                              y3="-6.849994"
                              z3="0.570139"/>
                        <atom elementType="H"
                              id="a37"
                              x3="5.976056"
                              y3="-4.776712"
                              z3="0.570728"/>
                        <atom elementType="O"
                              id="a38"
                              x3="4.706093"
                              y3="-7.066373"
                              z3="1.146254"/>
                        <atom elementType="H"
                              id="a39"
                              x3="5.655401"
                              y3="-6.967093"
                              z3="1.255515"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a4 a19" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a13" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a25" order="S"/>
                        <bond atomRefs2="a16 a21" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" 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="-1.63379"
                              y3="-0.191653"
                              z3="-3.059145"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.346279"
                              y3="0.029687"
                              z3="-4.000554"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.94523"
                              y3="0.252921"
                              z3="-2.651651"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.917358"
                              y3="1.52029"
                              z3="-1.807072"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-3.546101"
                              y3="0.431952"
                              z3="-3.541649"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-3.477105"
                              y3="-0.512004"
                              z3="-2.078874"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-1.965006"
                              y3="1.895583"
                              z3="-1.172149"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.598072"
                              y3="-0.542722"
                              z3="-2.258341"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.851708"
                              y3="-0.827249"
                              z3="-0.773285"/>
                        <atom elementType="O"
                              id="a10"
                              x3="0.536995"
                              y3="-0.66401"
                              z3="-2.677094"/>
                        <atom elementType="N"
                              id="a11"
                              x3="0.011037"
                              y3="0.01895"
                              z3="0.041385"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.631021"
                              y3="-1.886734"
                              z3="-0.623418"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.878055"
                              y3="-0.660829"
                              z3="-0.457724"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.284399"
                              y3="0.988347"
                              z3="-0.021053"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.392001"
                              y3="-0.048963"
                              z3="0.022728"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.06642"
                              y3="-1.411466"
                              z3="0.261249"/>
                        <atom elementType="O"
                              id="a17"
                              x3="2.092078"
                              y3="0.931649"
                              z3="0.022633"/>
                        <atom elementType="H"
                              id="a18"
                              x3="3.058367"
                              y3="-1.161762"
                              z3="0.634105"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-4.097867"
                              y3="2.137084"
                              z3="-1.824499"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.049901"
                              y3="2.915572"
                              z3="-1.252038"/>
                        <atom elementType="N"
                              id="a21"
                              x3="1.373334"
                              y3="-2.103303"
                              z3="1.421465"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.725859"
                              y3="-3.069577"
                              z3="1.47201"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.559142"
                              y3="-1.624719"
                              z3="2.301883"/>
                        <atom elementType="H"
                              id="a24"
                              x3="0.362579"
                              y3="-2.117801"
                              z3="1.289153"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.218911"
                              y3="-2.407515"
                              z3="-0.893111"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.7840"
                              y3="-1.897258"
                              z3="-1.67273"/>
                        <atom elementType="H"
                              id="a27"
                              x3="1.255892"
                              y3="-2.652333"
                              z3="-1.336253"/>
                        <atom elementType="C"
                              id="a28"
                              x3="2.915173"
                              y3="-3.653669"
                              z3="-0.400289"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.189359"
                              y3="-4.813582"
                              z3="-0.119999"/>
                        <atom elementType="C"
                              id="a30"
                              x3="4.287032"
                              y3="-3.659599"
                              z3="-0.148259"/>
                        <atom elementType="C"
                              id="a31"
                              x3="2.803081"
                              y3="-5.944178"
                              z3="0.399227"/>
                        <atom elementType="H"
                              id="a32"
                              x3="1.126924"
                              y3="-4.851718"
                              z3="-0.346523"/>
                        <atom elementType="C"
                              id="a33"
                              x3="4.915527"
                              y3="-4.782106"
                              z3="0.365124"/>
                        <atom elementType="H"
                              id="a34"
                              x3="4.880967"
                              y3="-2.779056"
                              z3="-0.372363"/>
                        <atom elementType="C"
                              id="a35"
                              x3="4.173609"
                              y3="-5.930818"
                              z3="0.644432"/>
                        <atom elementType="H"
                              id="a36"
                              x3="2.241917"
                              y3="-6.848113"
                              z3="0.599574"/>
                        <atom elementType="H"
                              id="a37"
                              x3="5.986069"
                              y3="-4.771667"
                              z3="0.540896"/>
                        <atom elementType="O"
                              id="a38"
                              x3="4.725324"
                              y3="-7.058628"
                              z3="1.14674"/>
                        <atom elementType="H"
                              id="a39"
                              x3="5.675818"
                              y3="-6.958022"
                              z3="1.243765"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a4 a19" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a13" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a25" order="S"/>
                        <bond atomRefs2="a16 a21" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" 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="-1.632556"
                              y3="-0.186434"
                              z3="-3.06117"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.343921"
                              y3="0.035853"
                              z3="-4.002015"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.944021"
                              y3="0.258943"
                              z3="-2.654606"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.915616"
                              y3="1.524579"
                              z3="-1.807443"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-3.543464"
                              y3="0.440257"
                              z3="-3.545067"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-3.477506"
                              y3="-0.506326"
                              z3="-2.083765"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-1.965387"
                              y3="1.894075"
                              z3="-1.16588"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.598338"
                              y3="-0.541291"
                              z3="-2.260083"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.854268"
                              y3="-0.8298"
                              z3="-0.776254"/>
                        <atom elementType="O"
                              id="a10"
                              x3="0.537024"
                              y3="-0.663162"
                              z3="-2.677956"/>
                        <atom elementType="N"
                              id="a11"
                              x3="0.006766"
                              y3="0.01458"
                              z3="0.042067"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.633168"
                              y3="-1.889528"
                              z3="-0.629044"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.881201"
                              y3="-0.66475"
                              z3="-0.461901"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.288888"
                              y3="0.984056"
                              z3="-0.018236"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.387708"
                              y3="-0.052847"
                              z3="0.026035"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.062331"
                              y3="-1.415513"
                              z3="0.263193"/>
                        <atom elementType="O"
                              id="a17"
                              x3="2.087395"
                              y3="0.928114"
                              z3="0.029786"/>
                        <atom elementType="H"
                              id="a18"
                              x3="3.054292"
                              y3="-1.166045"
                              z3="0.636182"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-4.092975"
                              y3="2.147038"
                              z3="-1.830736"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.044801"
                              y3="2.924123"
                              z3="-1.256358"/>
                        <atom elementType="N"
                              id="a21"
                              x3="1.369032"
                              y3="-2.107663"
                              z3="1.423039"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.72315"
                              y3="-3.073283"
                              z3="1.475214"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.552806"
                              y3="-1.62773"
                              z3="2.303171"/>
                        <atom elementType="H"
                              id="a24"
                              x3="0.358471"
                              y3="-2.123994"
                              z3="1.289328"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.214943"
                              y3="-2.411056"
                              z3="-0.891535"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.77746"
                              y3="-1.89965"
                              z3="-1.67221"/>
                        <atom elementType="H"
                              id="a27"
                              x3="1.251742"
                              y3="-2.658439"
                              z3="-1.332881"/>
                        <atom elementType="C"
                              id="a28"
                              x3="2.914761"
                              y3="-3.655519"
                              z3="-0.399573"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.190728"
                              y3="-4.814369"
                              z3="-0.110257"/>
                        <atom elementType="C"
                              id="a30"
                              x3="4.288257"
                              y3="-3.66066"
                              z3="-0.156806"/>
                        <atom elementType="C"
                              id="a31"
                              x3="2.807655"
                              y3="-5.942936"
                              z3="0.409594"/>
                        <atom elementType="H"
                              id="a32"
                              x3="1.126828"
                              y3="-4.853354"
                              z3="-0.329821"/>
                        <atom elementType="C"
                              id="a33"
                              x3="4.920016"
                              y3="-4.781324"
                              z3="0.356649"/>
                        <atom elementType="H"
                              id="a34"
                              x3="4.880646"
                              y3="-2.780974"
                              z3="-0.388155"/>
                        <atom elementType="C"
                              id="a35"
                              x3="4.179777"
                              y3="-5.928703"
                              z3="0.645731"/>
                        <atom elementType="H"
                              id="a36"
                              x3="2.247715"
                              y3="-6.845949"
                              z3="0.617329"/>
                        <atom elementType="H"
                              id="a37"
                              x3="5.991713"
                              y3="-4.770429"
                              z3="0.525166"/>
                        <atom elementType="O"
                              id="a38"
                              x3="4.734542"
                              y3="-7.054495"
                              z3="1.149203"/>
                        <atom elementType="H"
                              id="a39"
                              x3="5.685878"
                              y3="-6.954414"
                              z3="1.238363"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a4 a19" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a13" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a25" order="S"/>
                        <bond atomRefs2="a16 a21" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" 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="-1.63051"
                              y3="-0.181493"
                              z3="-3.062044"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.340991"
                              y3="0.042222"
                              z3="-4.002281"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.942841"
                              y3="0.26229"
                              z3="-2.656519"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.916544"
                              y3="1.526369"
                              z3="-1.806952"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-3.541198"
                              y3="0.444569"
                              z3="-3.547485"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-3.476414"
                              y3="-0.50433"
                              z3="-2.087555"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-1.969227"
                              y3="1.892443"
                              z3="-1.15909"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.59744"
                              y3="-0.538775"
                              z3="-2.260614"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.855098"
                              y3="-0.830732"
                              z3="-0.777803"/>
                        <atom elementType="O"
                              id="a10"
                              x3="0.538374"
                              y3="-0.66009"
                              z3="-2.67754"/>
                        <atom elementType="N"
                              id="a11"
                              x3="0.005037"
                              y3="0.012015"
                              z3="0.043277"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.633738"
                              y3="-1.890707"
                              z3="-0.632906"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.882369"
                              y3="-0.666625"
                              z3="-0.46413"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.290671"
                              y3="0.98159"
                              z3="-0.015517"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.38614"
                              y3="-0.055159"
                              z3="0.026798"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.060524"
                              y3="-1.417949"
                              z3="0.263952"/>
                        <atom elementType="O"
                              id="a17"
                              x3="2.085825"
                              y3="0.92578"
                              z3="0.030461"/>
                        <atom elementType="H"
                              id="a18"
                              x3="3.052555"
                              y3="-1.168913"
                              z3="0.637038"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-4.092324"
                              y3="2.151512"
                              z3="-1.835751"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.046002"
                              y3="2.926974"
                              z3="-1.259002"/>
                        <atom elementType="N"
                              id="a21"
                              x3="1.366454"
                              y3="-2.109578"
                              z3="1.42361"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.719318"
                              y3="-3.075667"
                              z3="1.476074"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.550665"
                              y3="-1.629809"
                              z3="2.303751"/>
                        <atom elementType="H"
                              id="a24"
                              x3="0.355872"
                              y3="-2.124239"
                              z3="1.289698"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.212893"
                              y3="-2.413465"
                              z3="-0.890836"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.773928"
                              y3="-1.901633"
                              z3="-1.672275"/>
                        <atom elementType="H"
                              id="a27"
                              x3="1.249444"
                              y3="-2.662203"
                              z3="-1.330918"/>
                        <atom elementType="C"
                              id="a28"
                              x3="2.91454"
                              y3="-3.657018"
                              z3="-0.399259"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.191346"
                              y3="-4.814965"
                              z3="-0.104167"/>
                        <atom elementType="C"
                              id="a30"
                              x3="4.289014"
                              y3="-3.661978"
                              z3="-0.162183"/>
                        <atom elementType="C"
                              id="a31"
                              x3="2.809972"
                              y3="-5.942298"
                              z3="0.416381"/>
                        <atom elementType="H"
                              id="a32"
                              x3="1.12658"
                              y3="-4.854299"
                              z3="-0.31954"/>
                        <atom elementType="C"
                              id="a33"
                              x3="4.922497"
                              y3="-4.781522"
                              z3="0.351605"/>
                        <atom elementType="H"
                              id="a34"
                              x3="4.880645"
                              y3="-2.783029"
                              z3="-0.398179"/>
                        <atom elementType="C"
                              id="a35"
                              x3="4.183036"
                              y3="-5.927802"
                              z3="0.647002"/>
                        <atom elementType="H"
                              id="a36"
                              x3="2.250595"
                              y3="-6.844552"
                              z3="0.628857"/>
                        <atom elementType="H"
                              id="a37"
                              x3="5.994871"
                              y3="-4.770552"
                              z3="0.515739"/>
                        <atom elementType="O"
                              id="a38"
                              x3="4.739404"
                              y3="-7.052313"
                              z3="1.151578"/>
                        <atom elementType="H"
                              id="a39"
                              x3="5.691363"
                              y3="-6.953086"
                              z3="1.235018"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a4 a19" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a13" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a25" order="S"/>
                        <bond atomRefs2="a16 a21" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" 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="-1.628011"
                              y3="-0.178243"
                              z3="-3.062155"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.337399"
                              y3="0.046925"
                              z3="-4.001708"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.941507"
                              y3="0.263346"
                              z3="-2.65801"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.918294"
                              y3="1.526358"
                              z3="-1.806753"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-3.538818"
                              y3="0.445804"
                              z3="-3.549629"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-3.47475"
                              y3="-0.504725"
                              z3="-2.090685"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-1.973459"
                              y3="1.891494"
                              z3="-1.154741"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.595998"
                              y3="-0.536671"
                              z3="-2.259959"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.8552"
                              y3="-0.830546"
                              z3="-0.777809"/>
                        <atom elementType="O"
                              id="a10"
                              x3="0.540389"
                              y3="-0.657157"
                              z3="-2.675662"/>
                        <atom elementType="N"
                              id="a11"
                              x3="0.004706"
                              y3="0.011022"
                              z3="0.044901"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.634237"
                              y3="-1.890749"
                              z3="-0.633968"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.882621"
                              y3="-0.666394"
                              z3="-0.464724"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.291021"
                              y3="0.980661"
                              z3="-0.012972"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.386016"
                              y3="-0.055947"
                              z3="0.026569"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.060261"
                              y3="-1.418774"
                              z3="0.263967"/>
                        <atom elementType="O"
                              id="a17"
                              x3="2.085724"
                              y3="0.924913"
                              z3="0.028674"/>
                        <atom elementType="H"
                              id="a18"
                              x3="3.052537"
                              y3="-1.170005"
                              z3="0.636574"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-4.093983"
                              y3="2.151509"
                              z3="-1.839095"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.05019"
                              y3="2.925692"
                              z3="-1.260423"/>
                        <atom elementType="N"
                              id="a21"
                              x3="1.366061"
                              y3="-2.109603"
                              z3="1.424022"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.716819"
                              y3="-3.076507"
                              z3="1.475848"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.552195"
                              y3="-1.630654"
                              z3="2.304204"/>
                        <atom elementType="H"
                              id="a24"
                              x3="0.355294"
                              y3="-2.12156"
                              z3="1.291076"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.211796"
                              y3="-2.4147"
                              z3="-0.89062"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.772108"
                              y3="-1.903078"
                              z3="-1.672706"/>
                        <atom elementType="H"
                              id="a27"
                              x3="1.247962"
                              y3="-2.663734"
                              z3="-1.329727"/>
                        <atom elementType="C"
                              id="a28"
                              x3="2.914006"
                              y3="-3.657973"
                              z3="-0.399198"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.19108"
                              y3="-4.815362"
                              z3="-0.101238"/>
                        <atom elementType="C"
                              id="a30"
                              x3="4.288952"
                              y3="-3.663041"
                              z3="-0.164914"/>
                        <atom elementType="C"
                              id="a31"
                              x3="2.810422"
                              y3="-5.942179"
                              z3="0.41962"/>
                        <atom elementType="H"
                              id="a32"
                              x3="1.125903"
                              y3="-4.854779"
                              z3="-0.314623"/>
                        <atom elementType="C"
                              id="a33"
                              x3="4.923147"
                              y3="-4.782107"
                              z3="0.349019"/>
                        <atom elementType="H"
                              id="a34"
                              x3="4.880322"
                              y3="-2.784535"
                              z3="-0.403192"/>
                        <atom elementType="C"
                              id="a35"
                              x3="4.183942"
                              y3="-5.927757"
                              z3="0.647502"/>
                        <atom elementType="H"
                              id="a36"
                              x3="2.251227"
                              y3="-6.844006"
                              z3="0.634389"/>
                        <atom elementType="H"
                              id="a37"
                              x3="5.99585"
                              y3="-4.771219"
                              z3="0.5110"/>
                        <atom elementType="O"
                              id="a38"
                              x3="4.741002"
                              y3="-7.05171"
                              z3="1.152572"/>
                        <atom elementType="H"
                              id="a39"
                              x3="5.693291"
                              y3="-6.953031"
                              z3="1.232869"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a4 a19" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a13" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a25" order="S"/>
                        <bond atomRefs2="a16 a21" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" 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="-1.62186"
                              y3="-0.176688"
                              z3="-3.062995"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.328568"
                              y3="0.05125"
                              z3="-4.001044"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.937732"
                              y3="0.260898"
                              z3="-2.66225"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.920524"
                              y3="1.522496"
                              z3="-1.808717"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-3.532649"
                              y3="0.443444"
                              z3="-3.555461"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-3.470817"
                              y3="-0.509585"
                              z3="-2.098062"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-1.978456"
                              y3="1.889689"
                              z3="-1.153905"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.59156"
                              y3="-0.533402"
                              z3="-2.257905"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.854531"
                              y3="-0.829808"
                              z3="-0.776936"/>
                        <atom elementType="O"
                              id="a10"
                              x3="0.546552"
                              y3="-0.650044"
                              z3="-2.670035"/>
                        <atom elementType="N"
                              id="a11"
                              x3="0.003979"
                              y3="0.010223"
                              z3="0.048933"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.634777"
                              y3="-1.890295"
                              z3="-0.633483"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.882487"
                              y3="-0.665208"
                              z3="-0.465964"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.292909"
                              y3="0.979652"
                              z3="-0.006355"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.385611"
                              y3="-0.054593"
                              z3="0.02942"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.06156"
                              y3="-1.417155"
                              z3="0.264247"/>
                        <atom elementType="O"
                              id="a17"
                              x3="2.083686"
                              y3="0.927362"
                              z3="0.033741"/>
                        <atom elementType="H"
                              id="a18"
                              x3="3.055154"
                              y3="-1.167971"
                              z3="0.6330"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-4.098328"
                              y3="2.143648"
                              z3="-1.842706"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.058733"
                              y3="2.916733"
                              z3="-1.262285"/>
                        <atom elementType="N"
                              id="a21"
                              x3="1.37109"
                              y3="-2.106688"
                              z3="1.427412"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.717048"
                              y3="-3.075542"
                              z3="1.475454"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.565478"
                              y3="-1.630495"
                              z3="2.307302"/>
                        <atom elementType="H"
                              id="a24"
                              x3="0.359405"
                              y3="-2.112187"
                              z3="1.30072"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.209116"
                              y3="-2.414326"
                              z3="-0.889884"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.767975"
                              y3="-1.90398"
                              z3="-1.673797"/>
                        <atom elementType="H"
                              id="a27"
                              x3="1.243979"
                              y3="-2.662873"
                              z3="-1.326331"/>
                        <atom elementType="C"
                              id="a28"
                              x3="2.911229"
                              y3="-3.657974"
                              z3="-0.399304"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.187786"
                              y3="-4.814182"
                              z3="-0.097999"/>
                        <atom elementType="C"
                              id="a30"
                              x3="4.28686"
                              y3="-3.664529"
                              z3="-0.169155"/>
                        <atom elementType="C"
                              id="a31"
                              x3="2.807321"
                              y3="-5.941288"
                              z3="0.422042"/>
                        <atom elementType="H"
                              id="a32"
                              x3="1.121942"
                              y3="-4.852593"
                              z3="-0.308276"/>
                        <atom elementType="C"
                              id="a33"
                              x3="4.921224"
                              y3="-4.783908"
                              z3="0.343854"/>
                        <atom elementType="H"
                              id="a34"
                              x3="4.878594"
                              y3="-2.786981"
                              z3="-0.410046"/>
                        <atom elementType="C"
                              id="a35"
                              x3="4.181541"
                              y3="-5.928379"
                              z3="0.645673"/>
                        <atom elementType="H"
                              id="a36"
                              x3="2.24767"
                              y3="-6.842231"
                              z3="0.639336"/>
                        <atom elementType="H"
                              id="a37"
                              x3="5.994441"
                              y3="-4.774203"
                              z3="0.502503"/>
                        <atom elementType="O"
                              id="a38"
                              x3="4.738807"
                              y3="-7.052562"
                              z3="1.150001"/>
                        <atom elementType="H"
                              id="a39"
                              x3="5.691407"
                              y3="-6.954746"
                              z3="1.227554"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a4 a19" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a13" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a25" order="S"/>
                        <bond atomRefs2="a16 a21" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" 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="-1.621366"
                              y3="-0.176702"
                              z3="-3.062956"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-1.328029"
                              y3="0.051382"
                              z3="-4.000956"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-2.93751"
                              y3="0.260286"
                              z3="-2.66243"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.921027"
                              y3="1.521862"
                              z3="-1.80885"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-3.532351"
                              y3="0.442594"
                              z3="-3.55574"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-3.470347"
                              y3="-0.510457"
                              z3="-2.098358"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-1.979223"
                              y3="1.889473"
                              z3="-1.153897"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.591022"
                              y3="-0.532848"
                              z3="-2.257674"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.854149"
                              y3="-0.82943"
                              z3="-0.776772"/>
                        <atom elementType="O"
                              id="a10"
                              x3="0.547238"
                              y3="-0.648884"
                              z3="-2.669572"/>
                        <atom elementType="N"
                              id="a11"
                              x3="0.004316"
                              y3="0.010467"
                              z3="0.049269"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.634475"
                              y3="-1.889943"
                              z3="-0.633391"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.882123"
                              y3="-0.664817"
                              z3="-0.46588"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.292589"
                              y3="0.979901"
                              z3="-0.005794"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.385961"
                              y3="-0.054335"
                              z3="0.029708"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.061873"
                              y3="-1.416974"
                              z3="0.264269"/>
                        <atom elementType="O"
                              id="a17"
                              x3="2.084042"
                              y3="0.927609"
                              z3="0.034281"/>
                        <atom elementType="H"
                              id="a18"
                              x3="3.055553"
                              y3="-1.167899"
                              z3="0.632854"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-4.099146"
                              y3="2.142429"
                              z3="-1.842974"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-4.060019"
                              y3="2.915508"
                              z3="-1.262514"/>
                        <atom elementType="N"
                              id="a21"
                              x3="1.37151"
                              y3="-2.106452"
                              z3="1.427548"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.716968"
                              y3="-3.0755"
                              z3="1.475259"/>
                        <atom elementType="H"
                              id="a23"
                              x3="1.566533"
                              y3="-1.630563"
                              z3="2.307462"/>
                        <atom elementType="H"
                              id="a24"
                              x3="0.359765"
                              y3="-2.111329"
                              z3="1.30128"/>
                        <atom elementType="C"
                              id="a25"
                              x3="2.209151"
                              y3="-2.414086"
                              z3="-0.889958"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.768048"
                              y3="-1.903768"
                              z3="-1.673862"/>
                        <atom elementType="H"
                              id="a27"
                              x3="1.243947"
                              y3="-2.662444"
                              z3="-1.326359"/>
                        <atom elementType="C"
                              id="a28"
                              x3="2.911081"
                              y3="-3.657885"
                              z3="-0.399509"/>
                        <atom elementType="C"
                              id="a29"
                              x3="2.187424"
                              y3="-4.81392"
                              z3="-0.098042"/>
                        <atom elementType="C"
                              id="a30"
                              x3="4.286734"
                              y3="-3.664715"
                              z3="-0.169508"/>
                        <atom elementType="C"
                              id="a31"
                              x3="2.806769"
                              y3="-5.941108"
                              z3="0.422051"/>
                        <atom elementType="H"
                              id="a32"
                              x3="1.121552"
                              y3="-4.852125"
                              z3="-0.308217"/>
                        <atom elementType="C"
                              id="a33"
                              x3="4.92091"
                              y3="-4.784186"
                              z3="0.343533"/>
                        <atom elementType="H"
                              id="a34"
                              x3="4.878623"
                              y3="-2.787306"
                              z3="-0.41052"/>
                        <atom elementType="C"
                              id="a35"
                              x3="4.181012"
                              y3="-5.928464"
                              z3="0.645555"/>
                        <atom elementType="H"
                              id="a36"
                              x3="2.246947"
                              y3="-6.841909"
                              z3="0.639493"/>
                        <atom elementType="H"
                              id="a37"
                              x3="5.994146"
                              y3="-4.774695"
                              z3="0.502069"/>
                        <atom elementType="O"
                              id="a38"
                              x3="4.738083"
                              y3="-7.052705"
                              z3="1.149969"/>
                        <atom elementType="H"
                              id="a39"
                              x3="5.690711"
                              y3="-6.955079"
                              z3="1.227428"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a4 a19" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a13" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a25" order="S"/>
                        <bond atomRefs2="a16 a21" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a24" 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">-1047.192403779993</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.197720083211</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.197856136636</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.197982683598</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.197999874688</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.198015095441</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.198021623330</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.198026188120</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.198027223864</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.198027424840</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.198027589498</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.198028723715</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.198028772190</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">0.315945 0.007639 -0.054130 -0.413293 0.048256 0.039997 0.103343 -0.369340 -0.064612 0.087552 0.271122 0.019159 0.029018 -0.005993 -0.371976 -0.029395 0.135149 0.051314 0.368209 -0.053689 0.591985 0.050138 0.059851 0.045569 -0.007274 0.058764 0.031680 -0.113786 -0.030089 0.001212 0.000047 0.024633 -0.008980 0.034588 -0.189249 0.034071 0.027747 0.355566 -0.080747</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">7.1843 0.7980 6.1149 5.6547 0.8475 0.8725 8.3569 5.7468 6.1146 8.3684 7.2504 0.9181 0.8610 0.7865 5.8280 6.0006 8.2710 0.8209 8.2513 0.7434 7.0690 0.7615 0.7560 0.7727 6.1712 0.8487 0.8769 5.9912 6.2395 6.1662 6.1494 0.8399 6.1431 0.8528 5.7951 0.8524 0.8800 8.2727 0.7718</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">-0.1843 0.2020 -0.1149 0.3453 0.1525 0.1275 -0.3569 0.2532 -0.1146 -0.3684 -0.2504 0.0819 0.1390 0.2135 0.1720 -0.0006 -0.2710 0.1791 -0.2513 0.2566 -0.0690 0.2385 0.2440 0.2273 -0.1712 0.1513 0.1231 0.0088 -0.2395 -0.1662 -0.1494 0.1601 -0.1431 0.1472 0.2049 0.1476 0.1200 -0.2727 0.2282</array>
                     <array dataType="xsd:double" dictRef="o:va" size="39">3.1753 1.0047 3.8730 4.1986 1.0047 0.9957 2.1111 4.2290 3.9447 2.1341 3.0054 1.0081 1.0025 1.0298 4.3761 3.6918 2.2289 1.0087 2.2565 1.0028 3.6190 1.0097 0.9678 0.9940 3.8522 1.0106 1.0276 3.5338 3.9379 4.0518 4.0230 0.9935 3.9352 1.0018 4.0774 1.0062 1.0050 2.2294 1.0164</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="39">3.1753 1.0047 3.8730 4.1986 1.0047 0.9957 2.1111 4.2290 3.9447 2.1341 3.0054 1.0081 1.0025 1.0298 4.3761 3.6918 2.2289 1.0087 2.2565 1.0028 3.6190 1.0097 0.9678 0.9940 3.8522 1.0106 1.0276 3.5338 3.9379 4.0518 4.0230 0.9935 3.9352 1.0018 4.0774 1.0062 1.0050 2.2294 1.0164</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="39">-0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="39">0.9424 0.9530 1.2768 0.9240 0.9732 0.9791 1.9564 1.2892 0.9095 1.9801 0.9149 0.9965 0.9781 0.9260 1.1920 0.9186 2.1279 0.9716 0.8254 0.9303 0.9374 0.8883 0.9333 0.9338 0.9895 1.0153 0.8137 1.2636 1.4064 1.5156 0.9703 1.4955 0.9478 1.4062 0.9539 1.3585 0.9501 1.1852 0.9789</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="39">0 1 0 2 0 7 2 3 2 4 2 5 3 6 3 18 7 8 7 9 8 10 8 11 8 12 10 13 10 14 14 15 14 16 15 17 15 20 15 24 18 19 20 21 20 22 20 23 24 25 24 26 24 27 27 28 27 29 28 30 28 31 29 32 29 33 30 34 30 35 32 34 32 36 34 37 37 38</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="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">-0.184276 0.202006 -0.114869 0.345334 0.152456 0.127532 -0.356920 0.253200 -0.114602 -0.368368 -0.250424 0.081881 0.139022 0.213504 0.171995 -0.000647 -0.270991 0.179076 -0.251316 0.256568 -0.069041 0.238488 0.244015 0.227298 -0.171152 0.151307 0.123137 0.008823 -0.239504 -0.166210 -0.149439 0.160086 -0.143073 0.147173 0.204889 0.147580 0.120013 -0.272729 0.228178</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">52.66 64.89 86.39 88.74 101.44 107.76 117.62 132.91 137.81 140.21 193.87 197.97 207.34 292.54 307.81 317.35 335.67 353.84 383.09 410.33 423.05 424.27 451.41 456.85 496.54 522.77 547.56 572.29 582.95 593.03 598.94 623.58 653.05 677.83 717.85 741.29 753.78 761.29 774.62 798.31 819.11 853.27 857.98 878.23 889.52 901.31 907.45 949.36 964.66 990.56 1001.48 1022.66 1028.44 1037.70 1038.72 1092.91 1130.87 1139.72 1148.94 1155.01 1193.51 1209.60 1221.84 1232.95 1261.66 1267.65 1301.51 1313.05 1324.73 1330.06 1351.74 1367.69 1374.17 1382.12 1401.91 1426.82 1443.91 1458.89 1480.29 1492.20 1501.82 1506.35 1511.67 1516.25 1524.33 1557.78 1617.31 1654.83 1661.27 1674.99 1723.30 1754.08 1772.99 2977.02 2982.04 3025.63 3052.51 3060.57 3065.33 3072.51 3076.67 3092.63 3096.35 3108.26 3135.35 3360.98 3389.61 3417.09 3485.33 3600.51 3688.76</array>
                  <array dataType="xsd:double" dictRef="o:t2" size="111">0.000502 0.000709 0.000724 0.001905 0.000500 0.002214 0.001173 0.001193 0.002591 0.004326 0.005752 0.004191 0.001923 0.000956 0.000369 0.002732 0.002323 0.002285 0.002531 0.001388 0.000591 0.000722 0.000599 0.000150 0.001367 0.000932 0.000664 0.003970 0.001656 0.010309 0.001946 0.003520 0.000051 0.003159 0.002176 0.001136 0.001811 0.001936 0.002966 0.008311 0.000725 0.000566 0.000538 0.001127 0.001310 0.000598 0.002017 0.005754 0.001489 0.003186 0.000764 0.001024 0.000343 0.000118 0.000293 0.001065 0.009507 0.001593 0.001419 0.002159 0.001309 0.002040 0.022012 0.000669 0.002118 0.006002 0.000132 0.005900 0.000803 0.002012 0.003492 0.002274 0.001201 0.001159 0.000070 0.000355 0.002259 0.004078 0.001649 0.000791 0.001167 0.003334 0.002906 0.002299 0.002487 0.004467 0.000694 0.002000 0.002347 0.000509 0.008452 0.022502 0.009414 0.000150 0.000573 0.000022 0.000017 0.000409 0.000010 0.000048 0.000081 0.000449 0.007362 0.000046 0.000001 0.002039 0.003784 0.001817 0.001213 0.002293 0.002141</array>
                  <matrix cols="3"
                          dataType="xsd:double"
                          dictRef="cc:displacement"
                          rows="111">-0.018569 0.012317 -0.002418 0.006130 0.016626 0.019884 0.009128 0.021081 0.014004 0.019026 -0.022415 -0.032254 0.021989 -0.004080 -0.000543 -0.036074 -0.027260 0.013038 -0.031879 -0.002036 0.012342 0.016012 -0.030602 -0.000110 -0.036896 0.025413 -0.024168 -0.062175 0.015765 -0.014560 0.019693 -0.039222 0.061856 0.003094 0.029965 0.057301 -0.036751 0.023438 -0.004813 0.005940 -0.029399 0.007487 0.008710 -0.013468 -0.010559 -0.043397 0.029136 -0.000175 0.013310 0.041070 0.021428 -0.022818 0.034086 -0.024555 -0.022531 0.036744 0.025944 0.011501 -0.035312 0.002992 0.018011 -0.010929 -0.012115 -0.020277 0.017242 0.003721 0.015175 -0.017535 0.007803 0.006779 -0.004356 -0.009213 0.016099 -0.028674 0.016906 -0.019104 0.002983 0.023619 0.002815 -0.003849 -0.025322 0.042088 -0.027488 0.037989 0.030960 -0.025922 -0.005073 -0.016364 0.032093 0.094926 -0.012828 0.024845 0.034115 0.046176 -0.036066 -0.009342 -0.005402 -0.004613 0.000954 -0.030552 -0.045079 -0.013895 -0.012278 -0.038531 -0.023250 0.001026 -0.019704 -0.027329 -0.021262 0.029346 -0.022309 -0.008787 -0.035191 -0.024901 -0.028911 -0.044786 -0.011133 -0.030019 -0.049965 0.070093 0.000340 0.008007 -0.025698 -0.010806 0.011695 -0.017666 -0.019895 0.009938 0.006596 -0.029100 0.016596 -0.002214 0.004927 0.009843 -0.034476 -0.001309 0.017550 0.016980 -0.013291 0.028037 0.032464 -0.045891 0.030040 0.052397 0.009948 -0.004607 -0.037001 0.033026 -0.043603 -0.013917 -0.006987 0.017676 -0.020077 -0.005939 0.020025 -0.024246 -0.004925 0.013062 -0.012151 -0.000759 0.008108 -0.007165 0.002284 -0.014541 0.008748 0.027569 0.000403 0.017446 -0.071984 0.061463 -0.023402 0.005167 0.038063 -0.010817 0.026188 -0.016192 0.021698 0.027288 -0.034710 -0.014490 -0.003300 0.027200 -0.023619 0.026016 -0.034134 0.014070 -0.120263 0.086731 -0.005139 0.010579 -0.022054 0.008405 -0.026949 -0.035540 -0.011361 -0.058035 0.043967 -0.026478 0.005667 -0.008848 -0.004603 0.039880 -0.059705 0.027290 0.004564 -0.026172 0.009849 0.025287 -0.035321 0.011203 -0.047992 0.027638 -0.020613 -0.039522 0.010063 -0.024714 -0.033707 0.007990 0.001002 -0.002742 -0.033109 0.007430 -0.006828 0.004627 -0.001322 -0.000368 -0.016409 0.009244 0.035170 -0.002184 0.031896 0.042218 -0.046550 0.011345 -0.025139 0.026853 -0.017208 -0.009704 0.010715 -0.024116 0.030522 0.004489 0.014659 0.016306 0.010983 -0.054287 -0.023204 -0.016337 0.045835 0.044716 -0.009363 0.014549 0.036748 -0.021636 0.025856 -0.027973 0.057383 -0.019796 -0.000176 0.024408 -0.009889 -0.016016 0.024332 -0.033931 0.013704 -0.046270 -0.004316 0.022269 -0.001863 -0.003110 0.062898 -0.064930 -0.016734 0.140723 0.046386 0.023390 0.081408 -0.031886 0.042074 0.010037 -0.004541 -0.005388 -0.002820 0.022477 -0.007716 -0.003981 -0.002169 0.001209 0.001291 -0.003205 0.002252 0.018847 -0.007205 0.001508 0.003068 -0.000103 0.000377 -0.006075 0.001728 -0.002789 -0.004473 -0.006456 -0.004437 0.012446 -0.015165 -0.008013 0.046025 -0.071420 -0.011964 0.001439 0.006208 0.002398 -0.000198 0.000124 0.000959 -0.033879 0.026821 0.013103 0.041456 -0.043763 0.012270 0.019817 0.008165 0.036840 0.002115 -0.008857 0.033623 -0.016091 0.041029 0.018737 0.038857 -0.021226 0.013423</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">21.88 28.00 35.45 52.95 61.92 62.77 70.64 81.87 106.47 111.26 163.83 175.37 191.84 195.30 270.90 285.07 294.85 314.44 335.42 364.09 382.53 386.12 411.15 429.61 433.76 491.32 500.09 527.34 531.77 549.70 571.40 612.00 632.92 658.79 665.47 692.39 729.53 746.19 756.80 768.56 825.36 855.37 860.11 868.74 878.87 885.50 890.26 901.29 942.47 972.77 981.20 1009.70 1011.46 1039.49 1042.05 1070.38 1122.19 1144.60 1160.17 1164.34 1198.13 1201.82 1206.75 1246.42 1253.36 1262.92 1292.65 1313.45 1331.21 1334.90 1342.72 1354.34 1370.07 1383.65 1399.59 1420.08 1450.35 1457.19 1476.39 1486.22 1489.19 1494.43 1498.10 1506.60 1517.11 1579.43 1646.72 1659.61 1671.53 1700.28 1791.29 1830.65 1845.77 3088.02 3094.81 3127.55 3150.08 3165.40 3170.83 3178.17 3180.58 3188.64 3205.29 3230.85 3334.01 3503.08 3549.60 3554.68 3636.63 3793.86 3876.33</array>
                  <array dataType="xsd:double" dictRef="o:t2" size="111">0.002958 0.003256 0.002366 0.005160 0.000980 0.003278 0.004087 0.000671 0.002753 0.005452 0.002380 0.004784 0.002024 0.004402 0.000409 0.001249 0.003322 0.001805 0.001801 0.002962 0.014557 0.003483 0.000482 0.000343 0.000977 0.000087 0.001389 0.005503 0.000948 0.004891 0.000960 0.006821 0.006191 0.000037 0.007106 0.002820 0.001593 0.000965 0.001862 0.000848 0.000589 0.001273 0.000381 0.000495 0.003379 0.002105 0.001116 0.004542 0.000838 0.003074 0.000147 0.000280 0.002657 0.000155 0.000112 0.002006 0.007210 0.000742 0.001079 0.000260 0.009623 0.015658 0.000726 0.000236 0.001102 0.003155 0.000020 0.000048 0.008632 0.003447 0.000336 0.000966 0.000764 0.001369 0.001863 0.000378 0.001318 0.004419 0.000970 0.005210 0.001536 0.001265 0.000731 0.002478 0.005234 0.004979 0.001086 0.000392 0.000431 0.003202 0.009473 0.018803 0.009897 0.000150 0.000483 0.000086 0.000010 0.000019 0.000112 0.000423 0.000068 0.000099 0.000044 0.000006 0.004261 0.002372 0.001645 0.002361 0.001157 0.002201 0.002033</array>
                  <matrix cols="3"
                          dataType="xsd:double"
                          dictRef="cc:displacement"
                          rows="111">-0.032723 0.035333 -0.025274 -0.045533 0.018757 0.028833 -0.020733 0.009382 0.042986 0.064468 0.008467 -0.030528 0.025364 0.018335 0.000008 0.015109 -0.050432 -0.022511 -0.051838 -0.032063 -0.019293 0.017321 0.009740 0.016605 0.029364 -0.031771 0.029689 -0.063682 0.035767 -0.010857 0.012759 -0.023844 0.040602 0.023153 0.013468 0.063769 -0.020145 0.007768 0.039473 -0.039599 0.043865 -0.030165 -0.005337 0.019428 -0.001615 -0.015245 0.031866 0.000928 -0.042762 0.038444 0.003950 0.003396 -0.040594 -0.012056 0.023915 -0.022432 0.026943 -0.021878 0.045856 0.019505 -0.014846 0.051486 0.108103 0.003990 0.001081 -0.058868 0.010972 -0.011822 -0.014884 -0.013093 0.012774 -0.002816 -0.017404 0.022781 -0.012465 0.005830 0.007288 0.000355 0.016402 -0.033348 -0.002852 0.010926 -0.017243 0.071321 0.020585 0.003282 -0.022670 0.065630 0.006717 0.023206 0.006663 -0.021606 -0.021191 0.051471 -0.060734 -0.021990 -0.027547 -0.071955 -0.015946 0.002842 0.005085 -0.001836 0.022837 0.047076 -0.066092 0.008174 0.043786 0.028910 -0.010417 -0.026464 0.028005 0.013217 -0.022761 -0.016492 0.021868 -0.020749 0.030876 0.002916 -0.028837 0.002750 0.000896 0.001166 0.024215 -0.005098 0.004338 -0.035041 0.001382 0.003418 0.019180 0.007227 0.007261 0.019738 -0.023682 0.020466 0.048984 0.041087 -0.010195 -0.017695 -0.008267 0.024722 -0.020881 -0.042065 0.031286 0.042352 0.005082 -0.011080 -0.026251 -0.031960 0.043731 0.011856 0.003489 -0.007922 0.008460 -0.005367 0.011752 -0.010656 -0.017518 0.038422 -0.029565 -0.004138 0.009709 -0.006639 -0.005869 0.008534 -0.002071 0.038659 -0.014414 0.017417 0.061923 -0.056782 0.012305 -0.010713 -0.024995 0.001528 -0.017504 0.001355 -0.027762 -0.006348 0.007101 0.012995 0.045229 -0.080383 0.033406 0.106746 -0.065214 -0.003275 -0.012722 0.021527 -0.010038 0.011201 -0.009231 0.005062 0.024543 0.019877 0.010202 0.048195 -0.025974 0.012576 0.002616 0.003531 0.000655 -0.004008 -0.002917 0.004847 -0.055950 0.069382 -0.026218 0.049835 -0.028749 0.011697 0.000838 0.016934 -0.006946 0.021606 -0.004599 0.021863 0.011112 -0.024397 0.006734 0.036362 -0.002995 0.006112 -0.040806 0.012356 -0.006716 -0.007475 -0.012600 0.012772 0.016165 0.011154 0.030530 0.042949 -0.049419 0.011484 0.006086 -0.009312 0.029084 0.013225 0.017494 -0.068769 0.038096 0.007663 -0.005080 0.033543 -0.011687 -0.001698 0.010066 0.015136 -0.020007 -0.037324 0.015068 -0.029289 -0.057391 0.023652 -0.037157 0.032176 -0.058839 0.021959 0.002647 -0.025158 -0.021121 0.018379 0.007141 -0.001810 0.005365 -0.018536 0.007625 0.027853 -0.044862 0.020345 -0.077641 0.057906 0.009567 -0.124179 -0.054348 -0.020714 -0.087482 0.020490 -0.042708 0.010618 -0.003505 -0.005042 -0.002018 0.020927 -0.006395 -0.009190 -0.001246 0.000598 0.000528 -0.003075 0.000597 0.003516 -0.002489 0.000442 -0.010033 0.003113 -0.001345 -0.019080 0.005497 -0.005388 0.007325 -0.003454 -0.001586 -0.002570 0.009157 -0.002939 0.006304 -0.001677 0.001390 -0.001092 0.002186 -0.000518 0.033605 -0.055694 -0.005517 -0.030726 0.031676 0.020615 -0.025362 -0.005975 -0.031085 -0.029494 0.038072 -0.006412 0.000864 -0.008854 0.032828 -0.017810 0.039177 0.018676 0.039211 -0.019484 0.010778</matrix>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                        z3="-0.098071"/>
                  <atom elementType="C"
                        id="a30"
                        x3="4.286745"
                        y3="-3.664692"
                        z3="-0.16946"/>
                  <atom elementType="C"
                        id="a31"
                        x3="2.80683"
                        y3="-5.941137"
                        z3="0.422021"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.121601"
                        y3="-4.852191"
                        z3="-0.308275"/>
                  <atom elementType="C"
                        id="a33"
                        x3="4.92094"
                        y3="-4.784152"
                        z3="0.343582"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.878615"
                        y3="-2.787262"
                        z3="-0.410442"/>
                  <atom elementType="C"
                        id="a35"
                        x3="4.181067"
                        y3="-5.928456"
                        z3="0.645564"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.247029"
                        y3="-6.841958"
                        z3="0.639432"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.99417"
                        y3="-4.774631"
                        z3="0.502151"/>
                  <atom elementType="O"
                        id="a38"
                        x3="4.738157"
                        y3="-7.05269"
                        z3="1.149975"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.69078"
                        y3="-6.955038"
                        z3="1.22746"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a24" 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">-1047.10968154</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">1684.41917514</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-2731.52885668</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-4753.24856229</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">2021.71970561</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-2089.07131614</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1041.96163459</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.00494073</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">77.999993600125</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">77.999993600125</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">155.999987200249</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:exchangeener"
                             units="nonsi:hartree">-91.574060543884</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:correlationener"
                             units="nonsi:hartree">-6.610678385197</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-98.184738929081</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">-1046.85119078</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1046.85024657</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1046.85024657</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.06462323</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-1046.91486980</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.27753398</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">-1046.85307217</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1046.85212796</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="903">0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902</array>
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                            dictRef="cc:energy"
                            size="903"
                            units="nonsi:electronvolt">-527.5044 -526.5461 -526.0428 -525.7264 -525.2797 -399.9071 -396.3783 -396.3333 -286.6649 -286.1953 -285.8032 -285.5080 -284.6093 -284.4729 -284.4540 -283.5203 -283.1488 -283.1026 -282.9975 -282.7906 -282.6799 -37.3509 -36.0086 -35.5312 -35.4655 -35.3114 -34.8334 -32.4599 -32.4044 -30.6038 -29.1351 -27.5600 -27.4096 -27.3298 -26.9592 -25.2743 -24.1322 -23.8756 -23.8097 -23.3686 -22.9672 -22.7593 -22.4525 -21.3673 -21.2439 -20.6268 -20.5550 -20.2695 -20.0721 -19.9355 -19.5490 -19.2858 -19.2157 -18.9819 -18.6001 -18.2796 -18.0700 -17.9537 -17.8008 -17.7693 -17.5660 -17.5077 -17.1847 -16.9769 -16.7906 -16.5562 -16.3172 -15.8861 -15.4534 -15.2203 -15.2047 -14.4167 -14.1837 -13.6601 -13.3185 -13.0326 -12.9349 -11.8053 -2.0562 -1.5597 -1.4748 -1.1205 -0.9010 -0.7181 -0.2842 0.0195 0.0845 0.3622 0.5536 0.5770 0.8520 0.9818 1.3941 1.4895 1.5384 1.8455 2.1224 2.2870 2.4070 2.6208 2.8337 2.9646 3.1356 3.2329 3.3181 3.5867 3.5993 3.6956 3.8221 3.9923 4.1705 4.3638 4.6674 4.8314 5.0825 5.1765 5.2963 5.4487 5.5262 5.6296 5.7345 5.8106 5.9401 6.1484 6.2187 6.4875 6.7400 6.8464 6.9961 7.1073 7.1471 7.4356 7.6908 7.8243 8.0418 8.0879 8.2382 8.3550 8.4329 8.5361 8.6608 8.8836 9.0197 9.0733 9.1555 9.2351 9.3785 9.4620 9.5486 9.6640 9.8179 9.9355 10.0438 10.1373 10.1901 10.3397 10.5087 10.7142 10.8785 10.9367 11.0194 11.0548 11.2205 11.3841 11.5081 11.7483 11.8356 11.8674 11.9924 12.1054 12.3674 12.4508 12.4785 12.7476 12.7858 12.9531 13.0327 13.0727 13.2413 13.4238 13.5434 13.7676 13.8011 13.8427 14.0726 14.1377 14.3840 14.4954 14.6469 14.8593 15.0150 15.0872 15.2723 15.3545 15.5802 15.7027 16.0254 16.2295 16.4716 16.6937 16.7822 16.9750 17.1186 17.4317 17.5772 17.7109 17.8397 17.9644 18.1924 18.2042 18.4115 18.8180 18.9378 19.1344 19.2378 19.5284 19.6133 19.8257 20.1240 20.1615 20.3591 20.5317 20.9310 20.9954 21.0547 21.3900 21.4153 21.7008 21.7743 22.0141 22.1392 22.4070 22.4613 22.5512 22.6077 22.7946 23.0647 23.1175 23.1673 23.5213 23.7084 23.9708 24.0628 24.4217 24.6540 24.7957 24.9471 25.1669 25.5105 25.7223 25.8451 26.0368 26.1502 26.3353 26.4868 26.6545 27.0431 27.1157 27.2567 27.2898 27.5402 27.7324 27.9352 27.9935 28.1633 28.3761 28.4460 28.6909 28.9489 29.1969 29.3089 29.5799 29.6115 29.8894 30.0060 30.3276 30.5485 30.7081 30.8784 31.0393 31.1375 31.2982 31.5503 31.6312 31.8923 32.0545 32.2294 32.3711 32.7125 32.8530 33.0590 33.2082 33.2693 33.3407 33.5823 33.7289 33.9792 34.1516 34.4029 34.5945 34.7372 35.0257 35.1135 35.4733 35.6327 35.8844 36.0024 36.1270 36.1457 36.4565 36.6342 36.7924 36.9477 37.0469 37.1891 37.2940 37.4342 37.5733 37.9050 38.0540 38.3458 38.5721 38.5876 38.6562 39.1342 39.4847 39.6618 39.7243 39.9173 40.0247 40.2997 40.4987 40.7173 40.7566 41.0845 41.1794 41.2918 41.3766 41.5624 41.9271 42.0557 42.3000 42.6603 42.8263 42.9017 42.9892 43.2680 43.3950 43.8298 43.9753 44.0658 44.2702 44.7191 44.9289 45.2316 45.4235 45.6712 45.8806 46.0974 46.3263 46.4270 46.7127 46.9103 47.1362 47.5370 47.9069 48.0525 48.3524 48.6420 48.6753 48.9143 49.2732 49.5778 49.8010 49.9425 50.2956 50.5551 50.7206 50.9133 50.9967 51.4943 51.8223 52.0365 52.3182 52.4636 52.6860 52.9767 53.0822 53.5116 53.7213 53.9629 54.3830 54.5091 54.8586 54.9359 55.4337 55.6392 55.9958 56.1259 56.3759 56.6031 57.0856 57.1433 57.5994 57.7420 58.0039 58.3881 58.9114 59.5130 59.7142 59.8607 60.2111 60.4355 60.7724 61.0653 61.2473 61.5333 61.7878 62.1467 62.5380 62.6453 63.0640 63.4908 63.5783 64.0653 64.2158 64.7729 65.1060 65.4627 65.7597 65.9052 66.8000 67.0607 67.1589 67.6930 67.9105 68.3143 68.5718 69.1510 69.2173 69.4574 69.5203 69.7860 70.0788 70.6548 70.7831 71.1831 71.2745 71.3155 71.6470 72.0389 72.4535 72.8072 73.0307 73.1369 73.4840 73.5446 74.0859 74.2089 74.4265 74.5221 74.6201 74.8729 75.0215 75.2242 75.5315 75.6947 75.9095 76.0641 76.1867 76.6315 76.6931 76.8584 77.1382 77.1495 77.5330 77.6103 77.7004 78.0160 78.4432 78.5847 78.7680 79.0041 79.1817 79.2575 79.3753 79.6213 79.8508 80.0655 80.3106 80.4353 80.5328 80.6622 80.8034 81.1342 81.1886 81.3814 81.7314 81.9293 82.0478 82.1937 82.3971 82.4593 82.6057 82.9899 83.0998 83.1668 83.3137 83.6395 83.6801 83.8489 83.9542 84.0240 84.3365 84.5206 84.6564 84.8137 85.0125 85.0960 85.3754 85.4994 85.6430 85.7154 85.9810 86.1732 86.4951 86.6625 86.7723 86.8771 87.0092 87.1470 87.2300 87.4907 87.5702 87.7030 87.9324 87.9501 88.1075 88.3598 88.4813 88.8017 89.1801 89.2348 89.4065 89.5665 89.8102 90.0746 90.1731 90.2128 90.3355 90.4741 90.6246 90.7759 91.0244 91.1335 91.3157 91.5262 91.8029 91.9125 91.9869 92.0988 92.2494 92.2901 92.7818 92.9137 93.0737 93.5312 93.7710 93.8642 93.9740 94.2085 94.4023 94.4992 94.6617 94.7551 94.9370 95.0507 95.3426 95.4471 95.5816 95.7143 95.8384 96.0068 96.1799 96.3517 96.4616 96.5530 97.0055 97.1933 97.3266 97.4768 97.7568 97.9534 98.4364 98.5449 98.6424 99.0509 99.3272 99.4094 99.6978 99.8771 99.9949 100.1573 100.3641 100.6358 100.8834 100.9184 101.1800 101.3887 101.6820 101.7533 102.0683 102.3741 102.4978 102.7628 102.8985 102.9900 103.1832 103.3542 103.6371 103.8169 104.0528 104.1806 104.2696 104.6558 104.7609 104.9952 105.1310 105.6375 105.7861 105.9041 106.0435 106.2114 106.3441 106.7544 106.9938 107.1478 107.2578 107.6201 107.7546 108.0331 108.1388 108.3609 108.5147 108.7802 109.0406 109.2813 109.4305 109.6362 109.8477 110.0221 110.2158 110.4491 110.6034 111.0743 111.1373 111.2659 111.5346 111.7909 112.0247 112.4049 112.4937 112.7728 112.9732 113.2723 113.4425 113.6270 113.9672 114.2895 114.5475 114.6043 114.7914 114.9292 114.9682 115.4108 115.6326 115.8302 115.8849 115.9577 116.4477 116.6089 116.6353 116.8862 117.0073 117.2080 117.6226 117.7731 117.9108 118.1650 118.4423 118.5837 118.7734 118.9796 119.2062 119.7806 119.8618 120.1394 120.2370 120.6251 120.7602 120.9831 121.3871 121.6788 122.2890 122.7427 123.2526 123.4426 124.0816 124.1943 124.2843 124.6779 124.7751 124.9319 125.6972 125.9111 126.1649 126.2878 126.4309 126.8200 127.2632 127.6091 127.9067 128.0151 128.5246 128.6615 128.9471 129.0473 129.3311 129.4935 129.5477 130.1246 130.2204 130.5696 130.9467 131.2531 131.3509 132.0806 132.2570 132.5592 132.8724 133.1332 133.2812 133.5538 134.2684 134.6318 134.9400 135.2626 135.5113 135.6854 135.8401 136.2964 136.4867 136.7779 137.0287 137.3090 137.4081 137.8163 138.3515 138.9326 139.2864 139.4279 139.9494 140.0796 140.2254 140.7324 140.7739 141.1347 141.1958 141.4100 141.6464 141.8351 142.2580 142.3557 142.8249 143.1381 143.6270 144.1079 144.3096 144.6888 145.0174 145.2555 145.4765 145.6515 145.9783 146.3983 146.6603 147.3467 147.4419 147.7488 148.1858 148.5137 149.3631 149.5508 149.7308 150.0055 150.2974 150.6575 151.0269 151.2322 151.4636 151.8058 152.5143 153.0968 153.2062 153.3464 153.5849 153.6636 153.9101 154.1064 154.5110 154.6929 155.2546 155.6273 155.6868 156.1879 156.8994 157.1770 157.4334 157.9272 158.1499 158.7431 159.2295 159.9225 160.7021 160.9692 162.3000 162.8265 163.3668 163.6042 164.0010 164.7545 165.0999 167.6287 168.0081 168.3780 169.0940 169.9691 170.7073 171.3198 172.3429 173.7330 173.9394 174.3125 174.8555 175.4393 175.6243 175.8289 176.0959 176.3985 177.2118 177.4064 177.7263 178.3144 178.4440 179.1133 179.7909 180.1179 180.1603 181.3400 181.6772 182.9789 184.1661 184.4829 185.8512 186.0074 186.1761 186.3456 186.9968 187.3313 188.6297 189.6827 192.9223 193.4574 193.8025 194.1161 195.2240 196.2677 198.1235 201.6331 204.1028 204.2528 204.8618 617.7397 624.8944 627.7299 631.4068 631.8193 633.0611 633.6470 633.9481 636.7701 637.1471 638.6600 640.3665 653.9285 894.0873 895.4844 898.1674 1194.3372 1194.6444 1195.2885 1198.2730 1199.5037</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">-0.184021 0.197373 -0.114655 0.331449 0.149218 0.128774 -0.339726 0.255859 -0.112886 -0.359370 -0.246202 0.082971 0.133616 0.204853 0.160810 -0.003990 -0.257014 0.181563 -0.247036 0.246889 -0.050931 0.237351 0.241971 0.225589 -0.159168 0.155304 0.109673 0.021064 -0.245821 -0.172042 -0.139637 0.148665 -0.141337 0.146408 0.200936 0.145627 0.118745 -0.269688 0.218816</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">0.330900 -0.003184 -0.050838 -0.434661 0.044380 0.035373 0.116251 -0.385900 -0.059506 0.104707 0.283111 0.014239 0.024346 -0.008807 -0.388557 -0.032129 0.154265 0.049130 0.387433 -0.073951 0.617554 0.045991 0.057054 0.043516 -0.002168 0.055307 0.028811 -0.114695 -0.027410 0.002958 0.003856 0.020961 -0.004691 0.031450 -0.190741 0.030991 0.024565 0.371273 -0.101185</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">7.1840 0.8026 6.1147 5.6686 0.8508 0.8712 8.3397 5.7441 6.1129 8.3594 7.2462 0.9170 0.8664 0.7951 5.8392 6.0040 8.2570 0.8184 8.2470 0.7531 7.0509 0.7626 0.7580 0.7744 6.1592 0.8447 0.8903 5.9789 6.2458 6.1720 6.1396 0.8513 6.1413 0.8536 5.7991 0.8544 0.8813 8.2697 0.7812</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">-0.1840 0.1974 -0.1147 0.3314 0.1492 0.1288 -0.3397 0.2559 -0.1129 -0.3594 -0.2462 0.0830 0.1336 0.2049 0.1608 -0.0040 -0.2570 0.1816 -0.2470 0.2469 -0.0509 0.2374 0.2420 0.2256 -0.1592 0.1553 0.1097 0.0211 -0.2458 -0.1720 -0.1396 0.1487 -0.1413 0.1464 0.2009 0.1456 0.1187 -0.2697 0.2188</array>
                     <array dataType="xsd:double" dictRef="o:va" size="39">3.1813 1.0089 3.8703 4.2230 1.0074 0.9978 2.1296 4.2338 3.9555 2.1446 3.0161 1.0080 1.0064 1.0306 4.3935 3.6860 2.2380 1.0121 2.2569 1.0115 3.6416 1.0021 0.9696 0.9946 3.8565 1.0134 1.0192 3.4984 3.9564 4.0577 4.0228 0.9990 3.9454 1.0039 4.0890 1.0082 1.0066 2.2312 1.0247</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="39">3.1813 1.0089 3.8703 4.2230 1.0074 0.9978 2.1296 4.2338 3.9555 2.1446 3.0161 1.0080 1.0064 1.0306 4.3935 3.6860 2.2380 1.0121 2.2569 1.0115 3.6416 1.0021 0.9696 0.9946 3.8565 1.0134 1.0192 3.4984 3.9564 4.0577 4.0228 0.9990 3.9454 1.0039 4.0890 1.0082 1.0066 2.2312 1.0247</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="39">-0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="39">0.9478 0.9533 1.2830 0.9238 0.9747 0.9812 1.9838 1.2873 0.9122 1.9822 0.9206 0.9976 0.9819 0.9379 1.1929 0.9212 2.1416 0.9694 0.8222 0.9391 0.9460 0.9018 0.9348 0.9374 0.9933 1.0222 0.7956 1.2745 1.4023 1.5146 0.9796 1.5009 0.9476 1.4149 0.9546 1.3642 0.9502 1.1796 0.9879</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="39">0 1 0 2 0 7 2 3 2 4 2 5 3 6 3 18 7 8 7 9 8 10 8 11 8 12 10 13 10 14 14 15 14 16 15 17 15 20 15 24 18 19 20 21 20 22 20 23 24 25 24 26 24 27 27 28 27 29 28 30 28 31 29 32 29 33 30 34 30 35 32 34 32 36 34 37 37 38</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.083479049</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.198028770972</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">-0.89400 -0.51848 -1.41248 -6.47811 5.55979 -0.91832 3.63034 -1.75700 1.87334</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.51949</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">6.40403</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">-1047.19802877</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.32434351</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.01777916</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">-1046.85307356</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.02061170</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.32434351</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.34495521</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1046.85307356</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1046.85212935</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
