<?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="-1.727441"
                        y3="-1.675475"
                        z3="-2.67631"/>
                  <atom elementType="H"
                        id="a2"
                        x3="-2.676756"
                        y3="-1.63766"
                        z3="-2.278754"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.719589"
                        y3="-2.02735"
                        z3="-4.084374"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.190801"
                        y3="-2.191684"
                        z3="-4.49818"/>
                  <atom elementType="H"
                        id="a5"
                        x3="-1.228306"
                        y3="-1.238394"
                        z3="-4.684743"/>
                  <atom elementType="H"
                        id="a6"
                        x3="-1.163464"
                        y3="-2.968526"
                        z3="-4.258505"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-4.089571"
                        y3="-2.041832"
                        z3="-3.700062"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.628256"
                        y3="-1.381954"
                        z3="-1.968755"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.849184"
                        y3="-1.083337"
                        z3="-0.469159"/>
                  <atom elementType="O"
                        id="a10"
                        x3="0.512309"
                        y3="-1.380064"
                        z3="-2.471342"/>
                  <atom elementType="N"
                        id="a11"
                        x3="0.0000"
                        y3="0.0000"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.64516"
                        y3="-2.011662"
                        z3="0.094651"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.897245"
                        y3="-0.817562"
                        z3="-0.262923"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.393504"
                        y3="0.943688"
                        z3="-0.039858"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.363738"
                        y3="0.0000"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.117676"
                        y3="-1.34536"
                        z3="0.006986"/>
                  <atom elementType="O"
                        id="a17"
                        x3="2.044794"
                        y3="1.023044"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.468452"
                        y3="-2.223027"
                        z3="-0.113578"/>
                  <atom elementType="O"
                        id="a19"
                        x3="-3.427658"
                        y3="-2.511235"
                        z3="-5.778057"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.600191"
                        y3="-2.592905"
                        z3="-6.291666"/>
                  <atom elementType="N"
                        id="a21"
                        x3="2.914075"
                        y3="-1.260747"
                        z3="-1.270303"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.655655"
                        y3="-1.982036"
                        z3="-1.306185"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.19641"
                        y3="-1.334584"
                        z3="-2.03904"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.369692"
                        y3="-0.329272"
                        z3="-1.291734"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.045562"
                        y3="-1.486616"
                        z3="1.26192"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.657978"
                        y3="-2.322355"
                        z3="1.866279"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.957765"
                        y3="-0.567975"
                        z3="1.861505"/>
                  <atom elementType="C"
                        id="a28"
                        x3="4.496106"
                        y3="-1.723016"
                        z3="0.899513"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.375913"
                        y3="-0.634619"
                        z3="0.731842"/>
                  <atom elementType="C"
                        id="a30"
                        x3="4.983522"
                        y3="-3.022598"
                        z3="0.634552"/>
                  <atom elementType="C"
                        id="a31"
                        x3="6.700738"
                        y3="-0.832128"
                        z3="0.326604"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.021858"
                        y3="0.383395"
                        z3="0.931543"/>
                  <atom elementType="C"
                        id="a33"
                        x3="6.302969"
                        y3="-3.23268"
                        z3="0.224039"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.327774"
                        y3="-3.89026"
                        z3="0.777486"/>
                  <atom elementType="C"
                        id="a35"
                        x3="7.175232"
                        y3="-2.134902"
                        z3="0.069713"/>
                  <atom elementType="H"
                        id="a36"
                        x3="7.374263"
                        y3="0.026114"
                        z3="0.219874"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.686694"
                        y3="-4.23965"
                        z3="0.038064"/>
                  <atom elementType="O"
                        id="a38"
                        x3="8.443173"
                        y3="-2.400604"
                        z3="-0.321986"/>
                  <atom elementType="H"
                        id="a39"
                        x3="8.961881"
                        y3="-1.575862"
                        z3="-0.357761"/>
               </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 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a28 a30" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a30 a33" order="S"/>
                  <bond atomRefs2="a30 a34" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a37" order="S"/>
                  <bond atomRefs2="a35 a38" order="S"/>
                  <bond atomRefs2="a38 a39" order="S"/>
               </bondArray>
               <formula concise="C13H18N3O5">
                  <atomArray count="13 18 3 5" elementType="C H N O"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">278.1561999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H18N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,15-17,19H,5-7H2,14H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-V</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-V</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.167000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.833000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.300000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1227</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">YGG-H_ct_054_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">1639.6080098255 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">8.566e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.213 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">0.125 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.343 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="scfsettings" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="section" name="Hamiltonian">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Method</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">DFT(GTOs)</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-V</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Correlation</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">WB97X-V</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">PostSCFGGA</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">off</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalHFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.167000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFX</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalDFC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ScalLDAC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Perturbative correction</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.000000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Density functional embedding theory</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">OFF</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Amount of maximum screened exact exchange</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.833000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Range separation parameter mu (erf(mu*r12)/r12)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.300000</scalar>
                     </list>
                     <scalar dataType="xsd:string" dictRef="o:comment">RI-approximation to the Coulomb term is turned on</scalar>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">functions</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1227</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">RIJ-COSX (HFX calculated with COS-X))</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="General Settings">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">IntName</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">YGG-H_ct_054_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">1652.3427765075 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">7.790e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.212 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">0.143 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.360 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="-1.727441"
                                 y3="-1.675475"
                                 z3="-2.67631">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a2"
                                 x3="-2.676756"
                                 y3="-1.63766"
                                 z3="-2.278754">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.719589"
                                 y3="-2.02735"
                                 z3="-4.084374">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.190801"
                                 y3="-2.191684"
                                 z3="-4.49818">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a5"
                                 x3="-1.228306"
                                 y3="-1.238394"
                                 z3="-4.684743">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a6"
                                 x3="-1.163464"
                                 y3="-2.968526"
                                 z3="-4.258505">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.089571"
                                 y3="-2.041832"
                                 z3="-3.700062">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.628256"
                                 y3="-1.381954"
                                 z3="-1.968755">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.849184"
                                 y3="-1.083337"
                                 z3="-0.469159">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.512309"
                                 y3="-1.380064"
                                 z3="-2.471342">
                              <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="-0.64516"
                                 y3="-2.011662"
                                 z3="0.094651">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.897245"
                                 y3="-0.817562"
                                 z3="-0.262923">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.393504"
                                 y3="0.943688"
                                 z3="-0.039858">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.363738"
                                 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="2.117676"
                                 y3="-1.34536"
                                 z3="0.006986">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.044794"
                                 y3="1.023044"
                                 z3="0.0000">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.468452"
                                 y3="-2.223027"
                                 z3="-0.113578">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a19"
                                 x3="-3.427658"
                                 y3="-2.511235"
                                 z3="-5.778057">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.600191"
                                 y3="-2.592905"
                                 z3="-6.291666">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="N"
                                 id="a21"
                                 x3="2.914075"
                                 y3="-1.260747"
                                 z3="-1.270303">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">7</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.655655"
                                 y3="-1.982036"
                                 z3="-1.306185">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.19641"
                                 y3="-1.334584"
                                 z3="-2.03904">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.369692"
                                 y3="-0.329272"
                                 z3="-1.291734">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.045562"
                                 y3="-1.486616"
                                 z3="1.26192">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.657978"
                                 y3="-2.322355"
                                 z3="1.866279">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.957765"
                                 y3="-0.567975"
                                 z3="1.861505">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="4.496106"
                                 y3="-1.723016"
                                 z3="0.899513">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.375913"
                                 y3="-0.634619"
                                 z3="0.731842">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.983522"
                                 y3="-3.022598"
                                 z3="0.634552">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="6.700738"
                                 y3="-0.832128"
                                 z3="0.326604">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.021858"
                                 y3="0.383395"
                                 z3="0.931543">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="6.302969"
                                 y3="-3.23268"
                                 z3="0.224039">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.327774"
                                 y3="-3.89026"
                                 z3="0.777486">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="7.175232"
                                 y3="-2.134902"
                                 z3="0.069713">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">6</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="7.374263"
                                 y3="0.026114"
                                 z3="0.219874">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.686694"
                                 y3="-4.23965"
                                 z3="0.038064">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">1</scalar>
                           </atom>
                           <atom elementType="O"
                                 id="a38"
                                 x3="8.443173"
                                 y3="-2.400604"
                                 z3="-0.321986">
                              <scalar dataType="" dictRef="cc:basis"/>
                              <scalar dataType="xsd:integer" dictRef="cc:atomicNumber">8</scalar>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="8.961881"
                                 y3="-1.575862"
                                 z3="-0.357761">
                              <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 a23" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a28 a30" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a32" order="S"/>
                           <bond atomRefs2="a30 a33" order="S"/>
                           <bond atomRefs2="a30 a34" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a31 a36" order="S"/>
                           <bond atomRefs2="a33 a35" order="S"/>
                           <bond atomRefs2="a33 a37" order="S"/>
                           <bond atomRefs2="a35 a38" order="S"/>
                           <bond atomRefs2="a38 a39" order="S"/>
                        </bondArray>
                        <formula concise="C13H18N3O5">
                           <atomArray count="13 18 3 5" elementType="C H N O"/>
                        </formula>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">278.1561999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H18N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,15-17,19H,5-7H2,14H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                     <scalar dataType="xsd:integer" dictRef="o:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="7">wB97X-D3BJ Opt Freq def2-TZVPP def2/J RIJCOSX VeryTightSCF</array>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="3">PAL8 defgrid3 VeryTightOpt</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">4096</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">geom</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">MaxIter 300</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"># MaxStep 0.1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">Calc_Hess true</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">Recalc_Hess 10</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">chelpg</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">grid 0.1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">rmax 3.0</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-1.735751"
                              y3="-1.681035"
                              z3="-2.651993"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.658745"
                              y3="-1.641276"
                              z3="-2.23933"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.729809"
                              y3="-2.025234"
                              z3="-4.056231"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-3.186129"
                              y3="-2.191723"
                              z3="-4.480298"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-1.250971"
                              y3="-1.239719"
                              z3="-4.64709"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-1.181509"
                              y3="-2.955153"
                              z3="-4.231767"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-4.088373"
                              y3="-2.051288"
                              z3="-3.705304"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.634604"
                              y3="-1.39248"
                              z3="-1.964834"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.832126"
                              y3="-1.099158"
                              z3="-0.472392"/>
                        <atom elementType="O"
                              id="a10"
                              x3="0.488773"
                              y3="-1.388639"
                              z3="-2.471776"/>
                        <atom elementType="N"
                              id="a11"
                              x3="0.014934"
                              y3="-0.019933"
                              z3="-0.009181"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.628809"
                              y3="-2.019849"
                              z3="0.078675"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.866329"
                              y3="-0.833642"
                              z3="-0.257735"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.378433"
                              y3="0.909762"
                              z3="-0.038944"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.36819"
                              y3="-0.012452"
                              z3="-0.020119"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.137455"
                              y3="-1.339741"
                              z3="-0.028434"/>
                        <atom elementType="O"
                              id="a17"
                              x3="2.029881"
                              y3="1.007336"
                              z3="-0.016125"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.502747"
                              y3="-2.211055"
                              z3="-0.157669"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-3.400556"
                              y3="-2.504701"
                              z3="-5.759589"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-2.581754"
                              y3="-2.580192"
                              z3="-6.259856"/>
                        <atom elementType="N"
                              id="a21"
                              x3="2.944385"
                              y3="-1.237749"
                              z3="-1.2876"/>
                        <atom elementType="H"
                              id="a22"
                              x3="3.675676"
                              y3="-1.949497"
                              z3="-1.318872"/>
                        <atom elementType="H"
                              id="a23"
                              x3="2.269805"
                              y3="-1.313531"
                              z3="-2.063791"/>
                        <atom elementType="H"
                              id="a24"
                              x3="3.393512"
                              y3="-0.318135"
                              z3="-1.301492"/>
                        <atom elementType="C"
                              id="a25"
                              x3="3.0410"
                              y3="-1.478222"
                              z3="1.229138"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.652476"
                              y3="-2.303031"
                              z3="1.827106"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.952225"
                              y3="-0.568851"
                              z3="1.821321"/>
                        <atom elementType="C"
                              id="a28"
                              x3="4.490602"
                              y3="-1.719231"
                              z3="0.886178"/>
                        <atom elementType="C"
                              id="a29"
                              x3="5.365414"
                              y3="-0.646148"
                              z3="0.735212"/>
                        <atom elementType="C"
                              id="a30"
                              x3="4.967473"
                              y3="-3.00598"
                              z3="0.628159"/>
                        <atom elementType="C"
                              id="a31"
                              x3="6.680854"
                              y3="-0.845157"
                              z3="0.341191"/>
                        <atom elementType="H"
                              id="a32"
                              x3="5.016546"
                              y3="0.362015"
                              z3="0.935548"/>
                        <atom elementType="C"
                              id="a33"
                              x3="6.277272"
                              y3="-3.219369"
                              z3="0.230147"/>
                        <atom elementType="H"
                              id="a34"
                              x3="4.311923"
                              y3="-3.861644"
                              z3="0.761522"/>
                        <atom elementType="C"
                              id="a35"
                              x3="7.141808"
                              y3="-2.135155"
                              z3="0.086327"/>
                        <atom elementType="H"
                              id="a36"
                              x3="7.351788"
                              y3="0.001817"
                              z3="0.242832"/>
                        <atom elementType="H"
                              id="a37"
                              x3="6.653854"
                              y3="-4.21762"
                              z3="0.045737"/>
                        <atom elementType="O"
                              id="a38"
                              x3="8.41149"
                              y3="-2.401564"
                              z3="-0.298183"/>
                        <atom elementType="H"
                              id="a39"
                              x3="8.930917"
                              y3="-1.594465"
                              z3="-0.329191"/>
                     </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 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a34" order="S"/>
                        <bond atomRefs2="a31 a35" order="S"/>
                        <bond atomRefs2="a31 a36" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                     </bondArray>
                     <formula concise="C13H18N3O5">
                        <atomArray count="13 18 3 5" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">278.1561999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C13H18N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,15-17,19H,5-7H2,14H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-1.73835"
                              y3="-1.698064"
                              z3="-2.642088"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.660091"
                              y3="-1.663936"
                              z3="-2.225108"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.73092"
                              y3="-2.032893"
                              z3="-4.048147"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-3.184853"
                              y3="-2.201563"
                              z3="-4.477301"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-1.255054"
                              y3="-1.24154"
                              z3="-4.633502"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-1.179814"
                              y3="-2.960013"
                              z3="-4.229315"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-4.091753"
                              y3="-2.066783"
                              z3="-3.706263"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.636974"
                              y3="-1.402706"
                              z3="-1.95729"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.833146"
                              y3="-1.11974"
                              z3="-0.462628"/>
                        <atom elementType="O"
                              id="a10"
                              x3="0.484901"
                              y3="-1.385682"
                              z3="-2.467851"/>
                        <atom elementType="N"
                              id="a11"
                              x3="0.002016"
                              y3="-0.032734"
                              z3="0.003273"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.619435"
                              y3="-2.041029"
                              z3="0.083549"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.869233"
                              y3="-0.865221"
                              z3="-0.244175"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.404534"
                              y3="0.891712"
                              z3="-0.015346"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.354082"
                              y3="-0.005521"
                              z3="-0.027923"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.145299"
                              y3="-1.319252"
                              z3="-0.049034"/>
                        <atom elementType="O"
                              id="a17"
                              x3="2.001274"
                              y3="1.024359"
                              z3="-0.02826"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.528132"
                              y3="-2.200378"
                              z3="-0.194891"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-3.392013"
                              y3="-2.509828"
                              z3="-5.759151"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-2.570332"
                              y3="-2.581088"
                              z3="-6.255877"/>
                        <atom elementType="N"
                              id="a21"
                              x3="2.959795"
                              y3="-1.18631"
                              z3="-1.29908"/>
                        <atom elementType="H"
                              id="a22"
                              x3="3.69852"
                              y3="-1.890611"
                              z3="-1.334036"/>
                        <atom elementType="H"
                              id="a23"
                              x3="2.294831"
                              y3="-1.263211"
                              z3="-2.083776"/>
                        <atom elementType="H"
                              id="a24"
                              x3="3.396998"
                              y3="-0.260662"
                              z3="-1.297456"/>
                        <atom elementType="C"
                              id="a25"
                              x3="3.040091"
                              y3="-1.453968"
                              z3="1.214298"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.635377"
                              y3="-2.262457"
                              z3="1.823609"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.964939"
                              y3="-0.534073"
                              z3="1.791747"/>
                        <atom elementType="C"
                              id="a28"
                              x3="4.487889"
                              y3="-1.717736"
                              z3="0.880452"/>
                        <atom elementType="C"
                              id="a29"
                              x3="5.375997"
                              y3="-0.653449"
                              z3="0.741621"/>
                        <atom elementType="C"
                              id="a30"
                              x3="4.952444"
                              y3="-3.008558"
                              z3="0.619042"/>
                        <atom elementType="C"
                              id="a31"
                              x3="6.691023"
                              y3="-0.863236"
                              z3="0.352259"/>
                        <atom elementType="H"
                              id="a32"
                              x3="5.037007"
                              y3="0.356895"
                              z3="0.947662"/>
                        <atom elementType="C"
                              id="a33"
                              x3="6.262488"
                              y3="-3.233106"
                              z3="0.227239"/>
                        <atom elementType="H"
                              id="a34"
                              x3="4.287398"
                              y3="-3.858017"
                              z3="0.74348"/>
                        <atom elementType="C"
                              id="a35"
                              x3="7.139063"
                              y3="-2.15693"
                              z3="0.092366"/>
                        <atom elementType="H"
                              id="a36"
                              x3="7.370846"
                              y3="-0.02265"
                              z3="0.261746"/>
                        <atom elementType="H"
                              id="a37"
                              x3="6.630102"
                              y3="-4.234047"
                              z3="0.039953"/>
                        <atom elementType="O"
                              id="a38"
                              x3="8.407351"
                              y3="-2.434749"
                              z3="-0.288416"/>
                        <atom elementType="H"
                              id="a39"
                              x3="8.935742"
                              y3="-1.632915"
                              z3="-0.314084"/>
                     </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 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a34" order="S"/>
                        <bond atomRefs2="a31 a35" order="S"/>
                        <bond atomRefs2="a31 a36" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                     </bondArray>
                     <formula concise="C13H18N3O5">
                        <atomArray count="13 18 3 5" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">278.1561999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C13H18N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,15-17,19H,5-7H2,14H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-1.739239"
                              y3="-1.739523"
                              z3="-2.623391"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.658508"
                              y3="-1.726356"
                              z3="-2.198767"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.728495"
                              y3="-2.051332"
                              z3="-4.034218"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-3.17786"
                              y3="-2.230455"
                              z3="-4.471866"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-1.262551"
                              y3="-1.244269"
                              z3="-4.6060"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-1.166287"
                              y3="-2.968842"
                              z3="-4.230069"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-4.092494"
                              y3="-2.114284"
                              z3="-3.70648"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.639851"
                              y3="-1.423839"
                              z3="-1.943014"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.831833"
                              y3="-1.168276"
                              z3="-0.44275"/>
                        <atom elementType="O"
                              id="a10"
                              x3="0.477216"
                              y3="-1.36844"
                              z3="-2.461814"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.02877"
                              y3="-0.060129"
                              z3="0.02925"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.58515"
                              y3="-2.089708"
                              z3="0.089324"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.873148"
                              y3="-0.948285"
                              z3="-0.212048"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.468819"
                              y3="0.849241"
                              z3="0.03447"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.319464"
                              y3="0.017064"
                              z3="-0.036982"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.159239"
                              y3="-1.264987"
                              z3="-0.084495"/>
                        <atom elementType="O"
                              id="a17"
                              x3="1.928989"
                              y3="1.070527"
                              z3="-0.042409"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.578962"
                              y3="-2.165429"
                              z3="-0.25948"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-3.371825"
                              y3="-2.525458"
                              z3="-5.759387"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-2.544881"
                              y3="-2.583759"
                              z3="-6.249695"/>
                        <atom elementType="N"
                              id="a21"
                              x3="2.982064"
                              y3="-1.068564"
                              z3="-1.319018"/>
                        <atom elementType="H"
                              id="a22"
                              x3="3.743498"
                              y3="-1.748687"
                              z3="-1.360826"/>
                        <atom elementType="H"
                              id="a23"
                              x3="2.335103"
                              y3="-1.150582"
                              z3="-2.118165"/>
                        <atom elementType="H"
                              id="a24"
                              x3="3.385033"
                              y3="-0.12757"
                              z3="-1.287625"/>
                        <atom elementType="C"
                              id="a25"
                              x3="3.043214"
                              y3="-1.393342"
                              z3="1.185443"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.609996"
                              y3="-2.172624"
                              z3="1.813132"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.994878"
                              y3="-0.456755"
                              z3="1.738517"/>
                        <atom elementType="C"
                              id="a28"
                              x3="4.484548"
                              y3="-1.704414"
                              z3="0.864165"/>
                        <atom elementType="C"
                              id="a29"
                              x3="5.407055"
                              y3="-0.666013"
                              z3="0.751973"/>
                        <atom elementType="C"
                              id="a30"
                              x3="4.913757"
                              y3="-3.005746"
                              z3="0.591908"/>
                        <atom elementType="C"
                              id="a31"
                              x3="6.720047"
                              y3="-0.90882"
                              z3="0.374809"/>
                        <atom elementType="H"
                              id="a32"
                              x3="5.097027"
                              y3="0.350884"
                              z3="0.971378"/>
                        <atom elementType="C"
                              id="a33"
                              x3="6.221651"
                              y3="-3.263656"
                              z3="0.213308"/>
                        <atom elementType="H"
                              id="a34"
                              x3="4.222267"
                              y3="-3.836578"
                              z3="0.695346"/>
                        <atom elementType="C"
                              id="a35"
                              x3="7.131755"
                              y3="-2.212085"
                              z3="0.10229"/>
                        <atom elementType="H"
                              id="a36"
                              x3="7.42531"
                              y3="-0.087567"
                              z3="0.30428"/>
                        <atom elementType="H"
                              id="a37"
                              x3="6.562236"
                              y3="-4.272407"
                              z3="0.01721"/>
                        <atom elementType="O"
                              id="a38"
                              x3="8.395132"
                              y3="-2.523177"
                              z3="-0.268438"/>
                        <atom elementType="H"
                              id="a39"
                              x3="8.948373"
                              y3="-1.737448"
                              z3="-0.278569"/>
                     </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 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a34" order="S"/>
                        <bond atomRefs2="a31 a35" order="S"/>
                        <bond atomRefs2="a31 a36" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                     </bondArray>
                     <formula concise="C13H18N3O5">
                        <atomArray count="13 18 3 5" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">278.1561999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C13H18N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,15-17,19H,5-7H2,14H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-1.733938"
                              y3="-1.790613"
                              z3="-2.603436"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.648986"
                              y3="-1.811282"
                              z3="-2.169021"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.720731"
                              y3="-2.073455"
                              z3="-4.019927"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-3.164299"
                              y3="-2.275458"
                              z3="-4.464251"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-1.274389"
                              y3="-1.243998"
                              z3="-4.57517"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-1.138427"
                              y3="-2.974031"
                              z3="-4.23543"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-4.086059"
                              y3="-2.190704"
                              z3="-3.702824"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.638787"
                              y3="-1.445245"
                              z3="-1.929191"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.822144"
                              y3="-1.225036"
                              z3="-0.422125"/>
                        <atom elementType="O"
                              id="a10"
                              x3="0.46923"
                              y3="-1.336086"
                              z3="-2.459368"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.062288"
                              y3="-0.090037"
                              z3="0.05717"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.529308"
                              y3="-2.144109"
                              z3="0.090456"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.868605"
                              y3="-1.05362"
                              z3="-0.173975"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.544239"
                              y3="0.797448"
                              z3="0.090236"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.278587"
                              y3="0.050406"
                              z3="-0.040368"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.173257"
                              y3="-1.191777"
                              z3="-0.119098"/>
                        <atom elementType="O"
                              id="a17"
                              x3="1.839314"
                              y3="1.131306"
                              z3="-0.044361"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.633239"
                              y3="-2.110652"
                              z3="-0.323165"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-3.344522"
                              y3="-2.552272"
                              z3="-5.758363"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-2.512538"
                              y3="-2.588338"
                              z3="-6.24296"/>
                        <atom elementType="N"
                              id="a21"
                              x3="2.998557"
                              y3="-0.925363"
                              z3="-1.337027"/>
                        <atom elementType="H"
                              id="a22"
                              x3="3.788338"
                              y3="-1.572884"
                              z3="-1.385326"/>
                        <atom elementType="H"
                              id="a23"
                              x3="2.37099"
                              y3="-1.013893"
                              z3="-2.15133"/>
                        <atom elementType="H"
                              id="a24"
                              x3="3.357554"
                              y3="0.032298"
                              z3="-1.274371"/>
                        <atom elementType="C"
                              id="a25"
                              x3="3.049486"
                              y3="-1.318085"
                              z3="1.153963"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.589888"
                              y3="-2.071957"
                              z3="1.794211"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.027842"
                              y3="-0.370101"
                              z3="1.689456"/>
                        <atom elementType="C"
                              id="a28"
                              x3="4.481016"
                              y3="-1.680495"
                              z3="0.842226"/>
                        <atom elementType="C"
                              id="a29"
                              x3="5.446933"
                              y3="-0.678892"
                              z3="0.761522"/>
                        <atom elementType="C"
                              id="a30"
                              x3="4.862058"
                              y3="-2.994227"
                              z3="0.554557"/>
                        <atom elementType="C"
                              id="a31"
                              x3="6.755095"
                              y3="-0.968185"
                              z3="0.399097"/>
                        <atom elementType="H"
                              id="a32"
                              x3="5.176713"
                              y3="0.345659"
                              z3="0.99774"/>
                        <atom elementType="C"
                              id="a33"
                              x3="6.16375"
                              y3="-3.298556"
                              z3="0.190099"/>
                        <atom elementType="H"
                              id="a34"
                              x3="4.135962"
                              y3="-3.797818"
                              z3="0.632753"/>
                        <atom elementType="C"
                              id="a35"
                              x3="7.117452"
                              y3="-2.28262"
                              z3="0.109815"/>
                        <atom elementType="H"
                              id="a36"
                              x3="7.494042"
                              y3="-0.175271"
                              z3="0.353748"/>
                        <atom elementType="H"
                              id="a37"
                              x3="6.466397"
                              y3="-4.316836"
                              z3="-0.018635"/>
                        <atom elementType="O"
                              id="a38"
                              x3="8.371991"
                              y3="-2.639237"
                              z3="-0.249015"/>
                        <atom elementType="H"
                              id="a39"
                              x3="8.958676"
                              y3="-1.877674"
                              z3="-0.237016"/>
                     </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 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a34" order="S"/>
                        <bond atomRefs2="a31 a35" order="S"/>
                        <bond atomRefs2="a31 a36" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                     </bondArray>
                     <formula concise="C13H18N3O5">
                        <atomArray count="13 18 3 5" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">278.1561999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C13H18N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,15-17,19H,5-7H2,14H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-1.708858"
                              y3="-1.864075"
                              z3="-2.580424"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.612207"
                              y3="-1.960345"
                              z3="-2.131072"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.69441"
                              y3="-2.102316"
                              z3="-4.005019"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-3.124779"
                              y3="-2.376519"
                              z3="-4.451682"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-1.30385"
                              y3="-1.229525"
                              z3="-4.535663"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-1.059698"
                              y3="-2.958296"
                              z3="-4.253458"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-4.050607"
                              y3="-2.368401"
                              z3="-3.690187"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.627707"
                              y3="-1.457128"
                              z3="-1.91618"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.791489"
                              y3="-1.294714"
                              z3="-0.399356"/>
                        <atom elementType="O"
                              id="a10"
                              x3="0.456618"
                              y3="-1.246429"
                              z3="-2.464926"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.104401"
                              y3="-0.120052"
                              z3="0.094344"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.419261"
                              y3="-2.203917"
                              z3="0.078374"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.841346"
                              y3="-1.209436"
                              z3="-0.121844"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.649845"
                              y3="0.727612"
                              z3="0.166937"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.22195"
                              y3="0.116088"
                              z3="-0.024801"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.185481"
                              y3="-1.068813"
                              z3="-0.147199"/>
                        <atom elementType="O"
                              id="a17"
                              x3="1.70808"
                              y3="1.232445"
                              z3="-0.007595"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.691023"
                              y3="-2.005187"
                              z3="-0.382844"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-3.288049"
                              y3="-2.623519"
                              z3="-5.754885"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-2.452916"
                              y3="-2.602046"
                              z3="-6.2356"/>
                        <atom elementType="N"
                              id="a21"
                              x3="3.006204"
                              y3="-0.716702"
                              z3="-1.344536"/>
                        <atom elementType="H"
                              id="a22"
                              x3="3.836104"
                              y3="-1.312766"
                              z3="-1.397493"/>
                        <atom elementType="H"
                              id="a23"
                              x3="2.404201"
                              y3="-0.812398"
                              z3="-2.178296"/>
                        <atom elementType="H"
                              id="a24"
                              x3="3.300325"
                              y3="0.260487"
                              z3="-1.243216"/>
                        <atom elementType="C"
                              id="a25"
                              x3="3.060379"
                              y3="-1.207538"
                              z3="1.120633"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.580308"
                              y3="-1.953001"
                              z3="1.756775"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.059503"
                              y3="-0.261267"
                              z3="1.661264"/>
                        <atom elementType="C"
                              id="a28"
                              x3="4.475773"
                              y3="-1.628412"
                              z3="0.807554"/>
                        <atom elementType="C"
                              id="a29"
                              x3="5.508238"
                              y3="-0.693192"
                              z3="0.765976"/>
                        <atom elementType="C"
                              id="a30"
                              x3="4.772887"
                              y3="-2.958708"
                              z3="0.492428"/>
                        <atom elementType="C"
                              id="a31"
                              x3="6.801118"
                              y3="-1.065804"
                              z3="0.419448"/>
                        <atom elementType="H"
                              id="a32"
                              x3="5.308168"
                              y3="0.341369"
                              z3="1.027402"/>
                        <atom elementType="C"
                              id="a33"
                              x3="6.054665"
                              y3="-3.344505"
                              z3="0.139371"/>
                        <atom elementType="H"
                              id="a34"
                              x3="3.990952"
                              y3="-3.711068"
                              z3="0.538736"/>
                        <atom elementType="C"
                              id="a35"
                              x3="7.07771"
                              y3="-2.394873"
                              z3="0.102512"/>
                        <atom elementType="H"
                              id="a36"
                              x3="7.595115"
                              y3="-0.326497"
                              z3="0.408563"/>
                        <atom elementType="H"
                              id="a37"
                              x3="6.288834"
                              y3="-4.376055"
                              z3="-0.091927"/>
                        <atom elementType="O"
                              id="a38"
                              x3="8.31018"
                              y3="-2.830107"
                              z3="-0.244635"/>
                        <atom elementType="H"
                              id="a39"
                              x3="8.952712"
                              y3="-2.11608"
                              z3="-0.196181"/>
                     </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 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a34" order="S"/>
                        <bond atomRefs2="a31 a35" order="S"/>
                        <bond atomRefs2="a31 a36" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                     </bondArray>
                     <formula concise="C13H18N3O5">
                        <atomArray count="13 18 3 5" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">278.1561999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C13H18N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,15-17,19H,5-7H2,14H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-1.687483"
                              y3="-1.91028"
                              z3="-2.564869"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.583637"
                              y3="-2.04104"
                              z3="-2.109638"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.674024"
                              y3="-2.123719"
                              z3="-3.993155"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-3.097608"
                              y3="-2.426801"
                              z3="-4.441545"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-1.308616"
                              y3="-1.23192"
                              z3="-4.509957"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-1.018501"
                              y3="-2.958567"
                              z3="-4.259038"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-4.023402"
                              y3="-2.452903"
                              z3="-3.680298"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.615965"
                              y3="-1.472896"
                              z3="-1.903339"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.772812"
                              y3="-1.339561"
                              z3="-0.382775"/>
                        <atom elementType="O"
                              id="a10"
                              x3="0.455304"
                              y3="-1.21408"
                              z3="-2.456788"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.126548"
                              y3="-0.146541"
                              z3="0.121613"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.362128"
                              y3="-2.240912"
                              z3="0.078236"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.822387"
                              y3="-1.297601"
                              z3="-0.094614"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.703942"
                              y3="0.677459"
                              z3="0.216827"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.186024"
                              y3="0.144076"
                              z3="-0.019609"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.195903"
                              y3="-0.997779"
                              z3="-0.171797"/>
                        <atom elementType="O"
                              id="a17"
                              x3="1.628389"
                              y3="1.278822"
                              z3="0.002542"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.74171"
                              y3="-1.946017"
                              z3="-0.438625"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-3.254954"
                              y3="-2.658236"
                              z3="-5.748627"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-2.42006"
                              y3="-2.610668"
                              z3="-6.228103"/>
                        <atom elementType="N"
                              id="a21"
                              x3="3.008341"
                              y3="-0.577459"
                              z3="-1.351845"/>
                        <atom elementType="H"
                              id="a22"
                              x3="3.861164"
                              y3="-1.140236"
                              z3="-1.412552"/>
                        <atom elementType="H"
                              id="a23"
                              x3="2.420788"
                              y3="-0.675902"
                              z3="-2.194442"/>
                        <atom elementType="H"
                              id="a24"
                              x3="3.25923"
                              y3="0.408694"
                              z3="-1.222115"/>
                        <atom elementType="C"
                              id="a25"
                              x3="3.068472"
                              y3="-1.137431"
                              z3="1.096047"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.563611"
                              y3="-1.852465"
                              z3="1.748021"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.102204"
                              y3="-0.180939"
                              z3="1.617231"/>
                        <atom elementType="C"
                              id="a28"
                              x3="4.468095"
                              y3="-1.611191"
                              z3="0.7870"/>
                        <atom elementType="C"
                              id="a29"
                              x3="5.535183"
                              y3="-0.714567"
                              z3="0.771856"/>
                        <atom elementType="C"
                              id="a30"
                              x3="4.72014"
                              y3="-2.94692"
                              z3="0.454909"/>
                        <atom elementType="C"
                              id="a31"
                              x3="6.817893"
                              y3="-1.128104"
                              z3="0.433997"/>
                        <atom elementType="H"
                              id="a32"
                              x3="5.370997"
                              y3="0.322117"
                              z3="1.049787"/>
                        <atom elementType="C"
                              id="a33"
                              x3="5.991278"
                              y3="-3.373482"
                              z3="0.110637"/>
                        <atom elementType="H"
                              id="a34"
                              x3="3.911043"
                              y3="-3.670914"
                              z3="0.479744"/>
                        <atom elementType="C"
                              id="a35"
                              x3="7.049103"
                              y3="-2.461458"
                              z3="0.099741"/>
                        <atom elementType="H"
                              id="a36"
                              x3="7.638078"
                              y3="-0.418006"
                              z3="0.444022"/>
                        <atom elementType="H"
                              id="a37"
                              x3="6.190849"
                              y3="-4.409201"
                              z3="-0.133958"/>
                        <atom elementType="O"
                              id="a38"
                              x3="8.2685"
                              y3="-2.936771"
                              z3="-0.240521"/>
                        <atom elementType="H"
                              id="a39"
                              x3="8.936871"
                              y3="-2.24829"
                              z3="-0.172703"/>
                     </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 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a34" order="S"/>
                        <bond atomRefs2="a31 a35" order="S"/>
                        <bond atomRefs2="a31 a36" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                     </bondArray>
                     <formula concise="C13H18N3O5">
                        <atomArray count="13 18 3 5" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">278.1561999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C13H18N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,15-17,19H,5-7H2,14H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-1.623696"
                              y3="-1.886357"
                              z3="-2.592227"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.515656"
                              y3="-2.08107"
                              z3="-2.160242"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.603198"
                              y3="-2.105305"
                              z3="-4.021017"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-3.00953"
                              y3="-2.539671"
                              z3="-4.42376"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-1.31896"
                              y3="-1.192221"
                              z3="-4.55081"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-0.883444"
                              y3="-2.882165"
                              z3="-4.292961"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-3.887168"
                              y3="-2.652581"
                              z3="-3.618405"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.590808"
                              y3="-1.402373"
                              z3="-1.906728"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.802891"
                              y3="-1.265579"
                              z3="-0.392538"/>
                        <atom elementType="O"
                              id="a10"
                              x3="0.489572"
                              y3="-1.1226"
                              z3="-2.421552"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.151678"
                              y3="-0.089217"
                              z3="0.144493"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.411213"
                              y3="-2.169225"
                              z3="0.080269"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.860426"
                              y3="-1.217142"
                              z3="-0.139244"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.704257"
                              y3="0.751876"
                              z3="0.2218"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.169317"
                              y3="0.163983"
                              z3="0.047111"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.178955"
                              y3="-0.979143"
                              z3="-0.11956"/>
                        <atom elementType="O"
                              id="a17"
                              x3="1.652132"
                              y3="1.278699"
                              z3="0.093825"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.740238"
                              y3="-1.925047"
                              z3="-0.42315"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-3.206561"
                              y3="-2.796658"
                              z3="-5.718278"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-2.411975"
                              y3="-2.661373"
                              z3="-6.242457"/>
                        <atom elementType="N"
                              id="a21"
                              x3="2.971075"
                              y3="-0.521908"
                              z3="-1.307963"/>
                        <atom elementType="H"
                              id="a22"
                              x3="3.83335"
                              y3="-1.064813"
                              z3="-1.387157"/>
                        <atom elementType="H"
                              id="a23"
                              x3="2.356964"
                              y3="-0.642534"
                              z3="-2.111329"/>
                        <atom elementType="H"
                              id="a24"
                              x3="3.199349"
                              y3="0.469212"
                              z3="-1.187262"/>
                        <atom elementType="C"
                              id="a25"
                              x3="3.073051"
                              y3="-1.139781"
                              z3="1.139346"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.558926"
                              y3="-1.825008"
                              z3="1.815024"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.163063"
                              y3="-0.182755"
                              z3="1.648265"/>
                        <atom elementType="C"
                              id="a28"
                              x3="4.447378"
                              y3="-1.658924"
                              z3="0.791006"/>
                        <atom elementType="C"
                              id="a29"
                              x3="5.510869"
                              y3="-0.761619"
                              z3="0.752104"/>
                        <atom elementType="C"
                              id="a30"
                              x3="4.691439"
                              y3="-2.98831"
                              z3="0.444761"/>
                        <atom elementType="C"
                              id="a31"
                              x3="6.784721"
                              y3="-1.165175"
                              z3="0.381925"/>
                        <atom elementType="H"
                              id="a32"
                              x3="5.34771"
                              y3="0.275656"
                              z3="1.029708"/>
                        <atom elementType="C"
                              id="a33"
                              x3="5.957637"
                              y3="-3.405986"
                              z3="0.071453"/>
                        <atom elementType="H"
                              id="a34"
                              x3="3.888383"
                              y3="-3.717516"
                              z3="0.486895"/>
                        <atom elementType="C"
                              id="a35"
                              x3="7.012834"
                              y3="-2.494145"
                              z3="0.040683"/>
                        <atom elementType="H"
                              id="a36"
                              x3="7.599409"
                              y3="-0.449096"
                              z3="0.373389"/>
                        <atom elementType="H"
                              id="a37"
                              x3="6.156474"
                              y3="-4.439638"
                              z3="-0.180713"/>
                        <atom elementType="O"
                              id="a38"
                              x3="8.227853"
                              y3="-2.964813"
                              z3="-0.324053"/>
                        <atom elementType="H"
                              id="a39"
                              x3="8.887866"
                              y3="-2.271369"
                              z3="-0.259357"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a4 a19" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a13" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a25" order="S"/>
                        <bond atomRefs2="a16 a21" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a34" order="S"/>
                        <bond atomRefs2="a31 a35" order="S"/>
                        <bond atomRefs2="a31 a36" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                     </bondArray>
                     <formula concise="C13H18N3O5">
                        <atomArray count="13 18 3 5" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">278.1561999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C13H18N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,15-17,19H,5-7H2,14H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-1.595324"
                              y3="-1.951338"
                              z3="-2.57084"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.468619"
                              y3="-2.199289"
                              z3="-2.123572"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.578536"
                              y3="-2.131259"
                              z3="-4.004509"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.964741"
                              y3="-2.609677"
                              z3="-4.422249"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-1.338236"
                              y3="-1.19155"
                              z3="-4.50913"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-0.828036"
                              y3="-2.869777"
                              z3="-4.30095"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-3.846326"
                              y3="-2.777625"
                              z3="-3.628925"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.575159"
                              y3="-1.426821"
                              z3="-1.894014"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.755626"
                              y3="-1.348684"
                              z3="-0.37144"/>
                        <atom elementType="O"
                              id="a10"
                              x3="0.471053"
                              y3="-1.059802"
                              z3="-2.429868"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.174983"
                              y3="-0.144582"
                              z3="0.184161"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.29806"
                              y3="-2.23951"
                              z3="0.06524"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.808355"
                              y3="-1.375852"
                              z3="-0.094498"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.788119"
                              y3="0.649853"
                              z3="0.298221"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.12371"
                              y3="0.208137"
                              z3="0.06773"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.191652"
                              y3="-0.873126"
                              z3="-0.137914"/>
                        <atom elementType="O"
                              id="a17"
                              x3="1.519974"
                              y3="1.356429"
                              z3="0.138447"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.794309"
                              y3="-1.831414"
                              z3="-0.45645"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-3.141052"
                              y3="-2.834321"
                              z3="-5.726742"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-2.343943"
                              y3="-2.658941"
                              z3="-6.237418"/>
                        <atom elementType="N"
                              id="a21"
                              x3="2.967916"
                              y3="-0.350976"
                              z3="-1.305663"/>
                        <atom elementType="H"
                              id="a22"
                              x3="3.857187"
                              y3="-0.849451"
                              z3="-1.389135"/>
                        <atom elementType="H"
                              id="a23"
                              x3="2.374986"
                              y3="-0.468935"
                              z3="-2.136277"/>
                        <atom elementType="H"
                              id="a24"
                              x3="3.1427"
                              y3="0.646878"
                              z3="-1.148489"/>
                        <atom elementType="C"
                              id="a25"
                              x3="3.08895"
                              y3="-1.02881"
                              z3="1.106615"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.559843"
                              y3="-1.689042"
                              z3="1.796516"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.201235"
                              y3="-0.062631"
                              z3="1.597494"/>
                        <atom elementType="C"
                              id="a28"
                              x3="4.444508"
                              y3="-1.59679"
                              z3="0.759761"/>
                        <atom elementType="C"
                              id="a29"
                              x3="5.564282"
                              y3="-0.768911"
                              z3="0.747117"/>
                        <atom elementType="C"
                              id="a30"
                              x3="4.609076"
                              y3="-2.936748"
                              z3="0.397127"/>
                        <atom elementType="C"
                              id="a31"
                              x3="6.815634"
                              y3="-1.252714"
                              z3="0.38851"/>
                        <atom elementType="H"
                              id="a32"
                              x3="5.467715"
                              y3="0.271269"
                              z3="1.04315"/>
                        <atom elementType="C"
                              id="a33"
                              x3="5.848117"
                              y3="-3.432722"
                              z3="0.032786"/>
                        <atom elementType="H"
                              id="a34"
                              x3="3.758675"
                              y3="-3.611592"
                              z3="0.417477"/>
                        <atom elementType="C"
                              id="a35"
                              x3="6.961162"
                              y3="-2.589867"
                              z3="0.030072"/>
                        <atom elementType="H"
                              id="a36"
                              x3="7.676834"
                              y3="-0.593271"
                              z3="0.402338"/>
                        <atom elementType="H"
                              id="a37"
                              x3="5.981419"
                              y3="-4.47358"
                              z3="-0.233458"/>
                        <atom elementType="O"
                              id="a38"
                              x3="8.146691"
                              y3="-3.134308"
                              z3="-0.327416"/>
                        <atom elementType="H"
                              id="a39"
                              x3="8.854587"
                              y3="-2.49034"
                              z3="-0.242507"/>
                     </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 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a34" order="S"/>
                        <bond atomRefs2="a31 a35" order="S"/>
                        <bond atomRefs2="a31 a36" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                     </bondArray>
                     <formula concise="C13H18N3O5">
                        <atomArray count="13 18 3 5" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">278.1561999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C13H18N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,15-17,19H,5-7H2,14H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-1.537441"
                              y3="-1.989055"
                              z3="-2.56364"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.388969"
                              y3="-2.304697"
                              z3="-2.115973"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.519633"
                              y3="-2.139357"
                              z3="-4.000468"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.871018"
                              y3="-2.710881"
                              z3="-4.41515"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-1.354303"
                              y3="-1.17514"
                              z3="-4.48891"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-0.720093"
                              y3="-2.815632"
                              z3="-4.316951"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-3.728682"
                              y3="-2.959875"
                              z3="-3.616374"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.547555"
                              y3="-1.416199"
                              z3="-1.881043"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.721696"
                              y3="-1.389236"
                              z3="-0.355815"/>
                        <atom elementType="O"
                              id="a10"
                              x3="0.468088"
                              y3="-0.967832"
                              z3="-2.414522"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.197042"
                              y3="-0.174503"
                              z3="0.231004"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.221741"
                              y3="-2.269833"
                              z3="0.054347"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.770974"
                              y3="-1.474067"
                              z3="-0.076931"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.848654"
                              y3="0.584901"
                              z3="0.369091"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.082199"
                              y3="0.245343"
                              z3="0.113343"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.192372"
                              y3="-0.783717"
                              z3="-0.126754"/>
                        <atom elementType="O"
                              id="a17"
                              x3="1.422248"
                              y3="1.409517"
                              z3="0.213527"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.831978"
                              y3="-1.750452"
                              z3="-0.462642"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-3.045379"
                              y3="-2.921442"
                              z3="-5.722139"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-2.269906"
                              y3="-2.6758"
                              z3="-6.237663"/>
                        <atom elementType="N"
                              id="a21"
                              x3="2.945431"
                              y3="-0.204104"
                              z3="-1.28141"/>
                        <atom elementType="H"
                              id="a22"
                              x3="3.855868"
                              y3="-0.660993"
                              z3="-1.376081"/>
                        <atom elementType="H"
                              id="a23"
                              x3="2.360101"
                              y3="-0.326252"
                              z3="-2.117867"/>
                        <atom elementType="H"
                              id="a24"
                              x3="3.072348"
                              y3="0.797099"
                              z3="-1.09874"/>
                        <atom elementType="C"
                              id="a25"
                              x3="3.103687"
                              y3="-0.934645"
                              z3="1.09991"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.565767"
                              y3="-1.555969"
                              z3="1.819252"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.254226"
                              y3="0.042437"
                              z3="1.560359"/>
                        <atom elementType="C"
                              id="a28"
                              x3="4.430415"
                              y3="-1.557488"
                              z3="0.736878"/>
                        <atom elementType="C"
                              id="a29"
                              x3="5.591904"
                              y3="-0.789931"
                              z3="0.72542"/>
                        <atom elementType="C"
                              id="a30"
                              x3="4.522271"
                              y3="-2.901852"
                              z3="0.362307"/>
                        <atom elementType="C"
                              id="a31"
                              x3="6.814712"
                              y3="-1.338317"
                              z3="0.357629"/>
                        <atom elementType="H"
                              id="a32"
                              x3="5.552779"
                              y3="0.250806"
                              z3="1.031956"/>
                        <atom elementType="C"
                              id="a33"
                              x3="5.730265"
                              y3="-3.461015"
                              z3="-0.011322"/>
                        <atom elementType="H"
                              id="a34"
                              x3="3.636854"
                              y3="-3.530339"
                              z3="0.380726"/>
                        <atom elementType="C"
                              id="a35"
                              x3="6.887069"
                              y3="-2.678388"
                              z3="-0.011498"/>
                        <atom elementType="H"
                              id="a36"
                              x3="7.710412"
                              y3="-0.726569"
                              z3="0.372536"/>
                        <atom elementType="H"
                              id="a37"
                              x3="5.806157"
                              y3="-4.505177"
                              z3="-0.287342"/>
                        <atom elementType="O"
                              id="a38"
                              x3="8.040073"
                              y3="-3.282999"
                              z3="-0.378507"/>
                        <atom elementType="H"
                              id="a39"
                              x3="8.782969"
                              y3="-2.680038"
                              z3="-0.289244"/>
                     </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 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a34" order="S"/>
                        <bond atomRefs2="a31 a35" order="S"/>
                        <bond atomRefs2="a31 a36" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                     </bondArray>
                     <formula concise="C13H18N3O5">
                        <atomArray count="13 18 3 5" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">278.1561999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C13H18N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,15-17,19H,5-7H2,14H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-1.483223"
                              y3="-2.002812"
                              z3="-2.568109"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.312789"
                              y3="-2.381461"
                              z3="-2.127615"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.458422"
                              y3="-2.129453"
                              z3="-4.007279"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.763086"
                              y3="-2.802336"
                              z3="-4.422037"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-1.374466"
                              y3="-1.148541"
                              z3="-4.483237"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-0.608605"
                              y3="-2.734951"
                              z3="-4.335755"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-3.588948"
                              y3="-3.133589"
                              z3="-3.619315"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.526311"
                              y3="-1.392698"
                              z3="-1.871563"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.703935"
                              y3="-1.4119"
                              z3="-0.346429"/>
                        <atom elementType="O"
                              id="a10"
                              x3="0.462678"
                              y3="-0.875531"
                              z3="-2.39359"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.218144"
                              y3="-0.199306"
                              z3="0.277158"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.183583"
                              y3="-2.290471"
                              z3="0.042159"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.752297"
                              y3="-1.533212"
                              z3="-0.077275"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.894728"
                              y3="0.535037"
                              z3="0.430154"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.048208"
                              y3="0.265904"
                              z3="0.177541"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.18478"
                              y3="-0.725629"
                              z3="-0.088741"/>
                        <atom elementType="O"
                              id="a17"
                              x3="1.348847"
                              y3="1.436952"
                              z3="0.314285"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.849981"
                              y3="-1.702357"
                              z3="-0.422205"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-2.934355"
                              y3="-3.004884"
                              z3="-5.730278"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-2.190947"
                              y3="-2.682886"
                              z3="-6.251133"/>
                        <atom elementType="N"
                              id="a21"
                              x3="2.908944"
                              y3="-0.117471"
                              z3="-1.247558"/>
                        <atom elementType="H"
                              id="a22"
                              x3="3.83067"
                              y3="-0.546679"
                              z3="-1.358752"/>
                        <atom elementType="H"
                              id="a23"
                              x3="2.315841"
                              y3="-0.247033"
                              z3="-2.079926"/>
                        <atom elementType="H"
                              id="a24"
                              x3="3.008037"
                              y3="0.884925"
                              z3="-1.05495"/>
                        <atom elementType="C"
                              id="a25"
                              x3="3.125055"
                              y3="-0.853331"
                              z3="1.111962"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.595829"
                              y3="-1.424207"
                              z3="1.878515"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.312194"
                              y3="0.141513"
                              z3="1.520457"/>
                        <atom elementType="C"
                              id="a28"
                              x3="4.422418"
                              y3="-1.521872"
                              z3="0.72519"/>
                        <atom elementType="C"
                              id="a29"
                              x3="5.612471"
                              y3="-0.801429"
                              z3="0.682591"/>
                        <atom elementType="C"
                              id="a30"
                              x3="4.452904"
                              y3="-2.872304"
                              z3="0.361618"/>
                        <atom elementType="C"
                              id="a31"
                              x3="6.80445"
                              y3="-1.403124"
                              z3="0.2948"/>
                        <atom elementType="H"
                              id="a32"
                              x3="5.621357"
                              y3="0.242389"
                              z3="0.980391"/>
                        <atom elementType="C"
                              id="a33"
                              x3="5.628419"
                              y3="-3.483893"
                              z3="-0.030393"/>
                        <atom elementType="H"
                              id="a34"
                              x3="3.543957"
                              y3="-3.465193"
                              z3="0.405303"/>
                        <atom elementType="C"
                              id="a35"
                              x3="6.815225"
                              y3="-2.748026"
                              z3="-0.062306"/>
                        <atom elementType="H"
                              id="a36"
                              x3="7.724424"
                              y3="-0.828404"
                              z3="0.283868"/>
                        <atom elementType="H"
                              id="a37"
                              x3="5.656159"
                              y3="-4.532608"
                              z3="-0.298344"/>
                        <atom elementType="O"
                              id="a38"
                              x3="7.934826"
                              y3="-3.401887"
                              z3="-0.448015"/>
                        <atom elementType="H"
                              id="a39"
                              x3="8.703265"
                              y3="-2.828933"
                              z3="-0.37989"/>
                     </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 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a34" order="S"/>
                        <bond atomRefs2="a31 a35" order="S"/>
                        <bond atomRefs2="a31 a36" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                     </bondArray>
                     <formula concise="C13H18N3O5">
                        <atomArray count="13 18 3 5" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">278.1561999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C13H18N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,15-17,19H,5-7H2,14H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-1.468627"
                              y3="-2.007744"
                              z3="-2.586195"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.304224"
                              y3="-2.396705"
                              z3="-2.167645"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.424674"
                              y3="-2.091826"
                              z3="-4.028423"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.721505"
                              y3="-2.753193"
                              z3="-4.483061"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-1.334707"
                              y3="-1.096604"
                              z3="-4.472436"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-0.568466"
                              y3="-2.684861"
                              z3="-4.362441"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-3.556859"
                              y3="-3.113544"
                              z3="-3.703697"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.51547"
                              y3="-1.423631"
                              z3="-1.864212"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.705014"
                              y3="-1.46979"
                              z3="-0.341939"/>
                        <atom elementType="O"
                              id="a10"
                              x3="0.482151"
                              y3="-0.903389"
                              z3="-2.366915"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.239529"
                              y3="-0.260364"
                              z3="0.304224"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.17517"
                              y3="-2.347229"
                              z3="0.035949"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.753505"
                              y3="-1.609107"
                              z3="-0.082375"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.927149"
                              y3="0.463386"
                              z3="0.458042"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.021014"
                              y3="0.227155"
                              z3="0.224582"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.181635"
                              y3="-0.737768"
                              z3="-0.036448"/>
                        <atom elementType="O"
                              id="a17"
                              x3="1.298113"
                              y3="1.401807"
                              z3="0.372333"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.872207"
                              y3="-1.734157"
                              z3="-0.337041"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-2.87374"
                              y3="-2.911111"
                              z3="-5.799901"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-2.124559"
                              y3="-2.567868"
                              z3="-6.297895"/>
                        <atom elementType="N"
                              id="a21"
                              x3="2.869404"
                              y3="-0.141053"
                              z3="-1.224259"/>
                        <atom elementType="H"
                              id="a22"
                              x3="3.792443"
                              y3="-0.563079"
                              z3="-1.350227"/>
                        <atom elementType="H"
                              id="a23"
                              x3="2.251907"
                              y3="-0.29438"
                              z3="-2.033941"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.966559"
                              y3="0.864937"
                              z3="-1.056667"/>
                        <atom elementType="C"
                              id="a25"
                              x3="3.151821"
                              y3="-0.799297"
                              z3="1.147202"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.646933"
                              y3="-1.325459"
                              z3="1.960243"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.349268"
                              y3="0.2170"
                              z3="1.492421"/>
                        <atom elementType="C"
                              id="a28"
                              x3="4.433769"
                              y3="-1.493768"
                              z3="0.754462"/>
                        <atom elementType="C"
                              id="a29"
                              x3="5.604797"
                              y3="-0.768893"
                              z3="0.552859"/>
                        <atom elementType="C"
                              id="a30"
                              x3="4.463131"
                              y3="-2.873288"
                              z3="0.528692"/>
                        <atom elementType="C"
                              id="a31"
                              x3="6.776113"
                              y3="-1.392985"
                              z3="0.138176"/>
                        <atom elementType="H"
                              id="a32"
                              x3="5.617574"
                              y3="0.299731"
                              z3="0.74496"/>
                        <atom elementType="C"
                              id="a33"
                              x3="5.618575"
                              y3="-3.508299"
                              z3="0.115399"/>
                        <atom elementType="H"
                              id="a34"
                              x3="3.570516"
                              y3="-3.46773"
                              z3="0.699517"/>
                        <atom elementType="C"
                              id="a35"
                              x3="6.785398"
                              y3="-2.766683"
                              z3="-0.082011"/>
                        <atom elementType="H"
                              id="a36"
                              x3="7.681858"
                              y3="-0.812031"
                              z3="0.000774"/>
                        <atom elementType="H"
                              id="a37"
                              x3="5.64648"
                              y3="-4.578652"
                              z3="-0.045347"/>
                        <atom elementType="O"
                              id="a38"
                              x3="7.885385"
                              y3="-3.44431"
                              z3="-0.483295"/>
                        <atom elementType="H"
                              id="a39"
                              x3="8.643251"
                              y3="-2.856907"
                              z3="-0.542166"/>
                     </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 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a34" order="S"/>
                        <bond atomRefs2="a31 a35" order="S"/>
                        <bond atomRefs2="a31 a36" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                     </bondArray>
                     <formula concise="C13H18N3O5">
                        <atomArray count="13 18 3 5" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">278.1561999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C13H18N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,15-17,19H,5-7H2,14H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-1.466196"
                              y3="-2.004078"
                              z3="-2.59166"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.297627"
                              y3="-2.403895"
                              z3="-2.17516"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.422203"
                              y3="-2.076999"
                              z3="-4.034517"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.70853"
                              y3="-2.755481"
                              z3="-4.49348"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-1.348059"
                              y3="-1.077326"
                              z3="-4.471505"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-0.556841"
                              y3="-2.65389"
                              z3="-4.373062"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-3.536478"
                              y3="-3.137301"
                              z3="-3.716471"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.513012"
                              y3="-1.424412"
                              z3="-1.86624"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.698844"
                              y3="-1.48315"
                              z3="-0.344036"/>
                        <atom elementType="O"
                              id="a10"
                              x3="0.48224"
                              y3="-0.897592"
                              z3="-2.366747"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.241541"
                              y3="-0.274442"
                              z3="0.309434"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.16056"
                              y3="-2.358635"
                              z3="0.026287"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.745466"
                              y3="-1.632988"
                              z3="-0.082809"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.934042"
                              y3="0.443718"
                              z3="0.467504"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.015819"
                              y3="0.222084"
                              z3="0.234186"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.183502"
                              y3="-0.732998"
                              z3="-0.031543"/>
                        <atom elementType="O"
                              id="a17"
                              x3="1.284635"
                              y3="1.397654"
                              z3="0.389758"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.881877"
                              y3="-1.730272"
                              z3="-0.337272"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-2.860132"
                              y3="-2.90321"
                              z3="-5.811602"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-2.118014"
                              y3="-2.54161"
                              z3="-6.307154"/>
                        <atom elementType="N"
                              id="a21"
                              x3="2.867919"
                              y3="-0.125247"
                              z3="-1.215736"/>
                        <atom elementType="H"
                              id="a22"
                              x3="3.793702"
                              y3="-0.540739"
                              z3="-1.343922"/>
                        <atom elementType="H"
                              id="a23"
                              x3="2.251426"
                              y3="-0.278022"
                              z3="-2.026367"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.958544"
                              y3="0.880464"
                              z3="-1.042711"/>
                        <atom elementType="C"
                              id="a25"
                              x3="3.153579"
                              y3="-0.794718"
                              z3="1.152608"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.648152"
                              y3="-1.31971"
                              z3="1.965969"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.352398"
                              y3="0.221543"
                              z3="1.497274"/>
                        <atom elementType="C"
                              id="a28"
                              x3="4.433023"
                              y3="-1.493042"
                              z3="0.759318"/>
                        <atom elementType="C"
                              id="a29"
                              x3="5.59533"
                              y3="-0.767806"
                              z3="0.512477"/>
                        <atom elementType="C"
                              id="a30"
                              x3="4.467186"
                              y3="-2.878619"
                              z3="0.57664"/>
                        <atom elementType="C"
                              id="a31"
                              x3="6.762351"
                              y3="-1.397361"
                              z3="0.093652"/>
                        <atom elementType="H"
                              id="a32"
                              x3="5.605984"
                              y3="0.30612"
                              z3="0.673627"/>
                        <atom elementType="C"
                              id="a33"
                              x3="5.618808"
                              y3="-3.519308"
                              z3="0.161693"/>
                        <atom elementType="H"
                              id="a34"
                              x3="3.58144"
                              y3="-3.472038"
                              z3="0.782948"/>
                        <atom elementType="C"
                              id="a35"
                              x3="6.776483"
                              y3="-2.777324"
                              z3="-0.08282"/>
                        <atom elementType="H"
                              id="a36"
                              x3="7.661552"
                              y3="-0.815641"
                              z3="-0.079052"/>
                        <atom elementType="H"
                              id="a37"
                              x3="5.650843"
                              y3="-4.594092"
                              z3="0.034891"/>
                        <atom elementType="O"
                              id="a38"
                              x3="7.873028"
                              y3="-3.460829"
                              z3="-0.483646"/>
                        <atom elementType="H"
                              id="a39"
                              x3="8.624828"
                              y3="-2.870499"
                              z3="-0.579458"/>
                     </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 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a34" order="S"/>
                        <bond atomRefs2="a31 a35" order="S"/>
                        <bond atomRefs2="a31 a36" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                     </bondArray>
                     <formula concise="C13H18N3O5">
                        <atomArray count="13 18 3 5" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">278.1561999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C13H18N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,15-17,19H,5-7H2,14H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-1.464057"
                              y3="-1.997097"
                              z3="-2.590401"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.290917"
                              y3="-2.406469"
                              z3="-2.174024"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.417295"
                              y3="-2.072518"
                              z3="-4.033032"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.689231"
                              y3="-2.778039"
                              z3="-4.491344"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-1.362941"
                              y3="-1.072777"
                              z3="-4.472866"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-0.540098"
                              y3="-2.632715"
                              z3="-4.369052"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-3.509674"
                              y3="-3.175064"
                              z3="-3.713972"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.514116"
                              y3="-1.4131"
                              z3="-1.864242"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.700184"
                              y3="-1.474984"
                              z3="-0.342144"/>
                        <atom elementType="O"
                              id="a10"
                              x3="0.478419"
                              y3="-0.880562"
                              z3="-2.364152"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.242895"
                              y3="-0.268195"
                              z3="0.314639"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.162457"
                              y3="-2.351633"
                              z3="0.026298"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.747001"
                              y3="-1.625166"
                              z3="-0.081859"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.93535"
                              y3="0.449296"
                              z3="0.475844"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.01467"
                              y3="0.228139"
                              z3="0.241903"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.181557"
                              y3="-0.726327"
                              z3="-0.02951"/>
                        <atom elementType="O"
                              id="a17"
                              x3="1.284044"
                              y3="1.402802"
                              z3="0.403149"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.878792"
                              y3="-1.722153"
                              z3="-0.338714"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-2.837026"
                              y3="-2.931552"
                              z3="-5.809226"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-2.102428"
                              y3="-2.555433"
                              z3="-6.305199"/>
                        <atom elementType="N"
                              id="a21"
                              x3="2.863972"
                              y3="-0.114094"
                              z3="-1.212555"/>
                        <atom elementType="H"
                              id="a22"
                              x3="3.788731"
                              y3="-0.530502"
                              z3="-1.345186"/>
                        <atom elementType="H"
                              id="a23"
                              x3="2.245113"
                              y3="-0.262552"
                              z3="-2.022382"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.956395"
                              y3="0.890684"
                              z3="-1.035239"/>
                        <atom elementType="C"
                              id="a25"
                              x3="3.153405"
                              y3="-0.793922"
                              z3="1.152693"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.647611"
                              y3="-1.319515"
                              z3="1.965469"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.355621"
                              y3="0.220831"
                              z3="1.499902"/>
                        <atom elementType="C"
                              id="a28"
                              x3="4.430265"
                              y3="-1.495092"
                              z3="0.75603"/>
                        <atom elementType="C"
                              id="a29"
                              x3="5.59504"
                              y3="-0.773021"
                              z3="0.511433"/>
                        <atom elementType="C"
                              id="a30"
                              x3="4.45988"
                              y3="-2.880206"
                              z3="0.569186"/>
                        <atom elementType="C"
                              id="a31"
                              x3="6.759821"
                              y3="-1.405123"
                              z3="0.090312"/>
                        <atom elementType="H"
                              id="a32"
                              x3="5.609614"
                              y3="0.300273"
                              z3="0.676583"/>
                        <atom elementType="C"
                              id="a33"
                              x3="5.609312"
                              y3="-3.523464"
                              z3="0.152025"/>
                        <atom elementType="H"
                              id="a34"
                              x3="3.57229"
                              y3="-3.471447"
                              z3="0.773817"/>
                        <atom elementType="C"
                              id="a35"
                              x3="6.769278"
                              y3="-2.784561"
                              z3="-0.090677"/>
                        <atom elementType="H"
                              id="a36"
                              x3="7.660981"
                              y3="-0.825905"
                              z3="-0.080602"/>
                        <atom elementType="H"
                              id="a37"
                              x3="5.637711"
                              y3="-4.59796"
                              z3="0.021914"/>
                        <atom elementType="O"
                              id="a38"
                              x3="7.863365"
                              y3="-3.470418"
                              z3="-0.494197"/>
                        <atom elementType="H"
                              id="a39"
                              x3="8.616881"
                              y3="-2.88215"
                              z3="-0.589323"/>
                     </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 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a34" order="S"/>
                        <bond atomRefs2="a31 a35" order="S"/>
                        <bond atomRefs2="a31 a36" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                     </bondArray>
                     <formula concise="C13H18N3O5">
                        <atomArray count="13 18 3 5" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">278.1561999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C13H18N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,15-17,19H,5-7H2,14H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-1.461001"
                              y3="-1.98209"
                              z3="-2.58622"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.277901"
                              y3="-2.410895"
                              z3="-2.169693"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.40836"
                              y3="-2.064057"
                              z3="-4.028256"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.647694"
                              y3="-2.826786"
                              z3="-4.484266"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-1.396397"
                              y3="-1.06596"
                              z3="-4.475167"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-0.506954"
                              y3="-2.58792"
                              z3="-4.358552"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-3.451778"
                              y3="-3.254013"
                              z3="-3.705796"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.518318"
                              y3="-1.38748"
                              z3="-1.859114"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.705083"
                              y3="-1.454179"
                              z3="-0.337176"/>
                        <atom elementType="O"
                              id="a10"
                              x3="0.468276"
                              y3="-0.843116"
                              z3="-2.357898"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.244679"
                              y3="-0.251863"
                              z3="0.325147"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.17081"
                              y3="-2.334273"
                              z3="0.028252"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.752678"
                              y3="-1.602083"
                              z3="-0.07867"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.935375"
                              y3="0.465884"
                              z3="0.49248"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.01395"
                              y3="0.241689"
                              z3="0.254128"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.177362"
                              y3="-0.713965"
                              z3="-0.027612"/>
                        <atom elementType="O"
                              id="a17"
                              x3="1.287104"
                              y3="1.414219"
                              z3="0.424356"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.870866"
                              y3="-1.705834"
                              z3="-0.345626"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-2.786168"
                              y3="-2.994716"
                              z3="-5.801413"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-2.067919"
                              y3="-2.589685"
                              z3="-6.298581"/>
                        <atom elementType="N"
                              id="a21"
                              x3="2.860008"
                              y3="-0.092703"
                              z3="-1.205777"/>
                        <atom elementType="H"
                              id="a22"
                              x3="3.783094"
                              y3="-0.51095"
                              z3="-1.344111"/>
                        <atom elementType="H"
                              id="a23"
                              x3="2.239545"
                              y3="-0.230959"
                              z3="-2.016205"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.95576"
                              y3="0.910023"
                              z3="-1.01862"/>
                        <atom elementType="C"
                              id="a25"
                              x3="3.150487"
                              y3="-0.796102"
                              z3="1.152405"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.642841"
                              y3="-1.32513"
                              z3="1.961819"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.358737"
                              y3="0.21476"
                              z3="1.50739"/>
                        <atom elementType="C"
                              id="a28"
                              x3="4.423001"
                              y3="-1.501298"
                              z3="0.748885"/>
                        <atom elementType="C"
                              id="a29"
                              x3="5.592857"
                              y3="-0.784555"
                              z3="0.513194"/>
                        <atom elementType="C"
                              id="a30"
                              x3="4.443673"
                              y3="-2.884614"
                              z3="0.54781"/>
                        <atom elementType="C"
                              id="a31"
                              x3="6.753963"
                              y3="-1.420102"
                              z3="0.087132"/>
                        <atom elementType="H"
                              id="a32"
                              x3="5.614446"
                              y3="0.286834"
                              z3="0.68953"/>
                        <atom elementType="C"
                              id="a33"
                              x3="5.5893"
                              y3="-3.531231"
                              z3="0.125399"/>
                        <atom elementType="H"
                              id="a34"
                              x3="3.552004"
                              y3="-3.472139"
                              z3="0.745329"/>
                        <atom elementType="C"
                              id="a35"
                              x3="6.754473"
                              y3="-2.797618"
                              z3="-0.108136"/>
                        <atom elementType="H"
                              id="a36"
                              x3="7.659222"
                              y3="-0.845227"
                              z3="-0.076622"/>
                        <atom elementType="H"
                              id="a37"
                              x3="5.610659"
                              y3="-4.604496"
                              z3="-0.015792"/>
                        <atom elementType="O"
                              id="a38"
                              x3="7.844497"
                              y3="-3.486592"
                              z3="-0.51731"/>
                        <atom elementType="H"
                              id="a39"
                              x3="8.602092"
                              y3="-2.902468"
                              z3="-0.605345"/>
                     </atomArray>
                     <bondArray>
                        <bond atomRefs2="a1 a3" order="S"/>
                        <bond atomRefs2="a1 a8" order="S"/>
                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a5" order="S"/>
                        <bond atomRefs2="a3 a6" order="S"/>
                        <bond atomRefs2="a4 a19" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a8 a9" order="S"/>
                        <bond atomRefs2="a8 a10" order="S"/>
                        <bond atomRefs2="a9 a11" order="S"/>
                        <bond atomRefs2="a9 a12" order="S"/>
                        <bond atomRefs2="a9 a13" order="S"/>
                        <bond atomRefs2="a11 a15" order="S"/>
                        <bond atomRefs2="a11 a14" order="S"/>
                        <bond atomRefs2="a15 a16" order="S"/>
                        <bond atomRefs2="a15 a17" order="S"/>
                        <bond atomRefs2="a16 a25" order="S"/>
                        <bond atomRefs2="a16 a21" order="S"/>
                        <bond atomRefs2="a16 a18" order="S"/>
                        <bond atomRefs2="a19 a20" order="S"/>
                        <bond atomRefs2="a21 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a34" order="S"/>
                        <bond atomRefs2="a31 a35" order="S"/>
                        <bond atomRefs2="a31 a36" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                     </bondArray>
                     <formula concise="C13H18N3O5">
                        <atomArray count="13 18 3 5" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">278.1561999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C13H18N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,15-17,19H,5-7H2,14H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-1.462647"
                              y3="-1.98796"
                              z3="-2.587321"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.283406"
                              y3="-2.408983"
                              z3="-2.170472"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.412649"
                              y3="-2.067996"
                              z3="-4.029577"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.66515"
                              y3="-2.80861"
                              z3="-4.486128"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-1.384149"
                              y3="-1.069205"
                              z3="-4.474095"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-0.520598"
                              y3="-2.606373"
                              z3="-4.362012"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-3.476038"
                              y3="-3.223341"
                              z3="-3.707966"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.517306"
                              y3="-1.3967"
                              z3="-1.860885"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.703878"
                              y3="-1.460875"
                              z3="-0.338847"/>
                        <atom elementType="O"
                              id="a10"
                              x3="0.47146"
                              y3="-0.856793"
                              z3="-2.360217"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.243645"
                              y3="-0.256984"
                              z3="0.3209"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.169086"
                              y3="-2.3400"
                              z3="0.02809"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.751314"
                              y3="-1.608633"
                              z3="-0.079637"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.934474"
                              y3="0.461218"
                              z3="0.485775"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.014822"
                              y3="0.236827"
                              z3="0.248243"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.178896"
                              y3="-0.719256"
                              z3="-0.029307"/>
                        <atom elementType="O"
                              id="a17"
                              x3="1.287397"
                              y3="1.410104"
                              z3="0.414217"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.873214"
                              y3="-1.712475"
                              z3="-0.343921"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-2.807149"
                              y3="-2.971898"
                              z3="-5.803492"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-2.082133"
                              y3="-2.578693"
                              z3="-6.300324"/>
                        <atom elementType="N"
                              id="a21"
                              x3="2.862108"
                              y3="-0.101971"
                              z3="-1.209237"/>
                        <atom elementType="H"
                              id="a22"
                              x3="3.785695"
                              y3="-0.519925"
                              z3="-1.345012"/>
                        <atom elementType="H"
                              id="a23"
                              x3="2.242512"
                              y3="-0.2437"
                              z3="-2.019646"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.957003"
                              y3="0.901521"
                              z3="-1.02582"/>
                        <atom elementType="C"
                              id="a25"
                              x3="3.151329"
                              y3="-0.796091"
                              z3="1.151702"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.644338"
                              y3="-1.324164"
                              z3="1.962142"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.356995"
                              y3="0.216207"
                              z3="1.504042"/>
                        <atom elementType="C"
                              id="a28"
                              x3="4.425857"
                              y3="-1.499239"
                              z3="0.750951"/>
                        <atom elementType="C"
                              id="a29"
                              x3="5.594428"
                              y3="-0.780293"
                              z3="0.515654"/>
                        <atom elementType="C"
                              id="a30"
                              x3="4.449752"
                              y3="-2.882804"
                              z3="0.551896"/>
                        <atom elementType="C"
                              id="a31"
                              x3="6.757514"
                              y3="-1.413971"
                              z3="0.092202"/>
                        <atom elementType="H"
                              id="a32"
                              x3="5.613275"
                              y3="0.291453"
                              z3="0.690019"/>
                        <atom elementType="C"
                              id="a33"
                              x3="5.597339"
                              y3="-3.527554"
                              z3="0.131989"/>
                        <atom elementType="H"
                              id="a34"
                              x3="3.559081"
                              y3="-3.471941"
                              z3="0.749123"/>
                        <atom elementType="C"
                              id="a35"
                              x3="6.761309"
                              y3="-2.791784"
                              z3="-0.100884"/>
                        <atom elementType="H"
                              id="a36"
                              x3="7.661711"
                              y3="-0.837351"
                              z3="-0.071276"/>
                        <atom elementType="H"
                              id="a37"
                              x3="5.621229"
                              y3="-4.600973"
                              z3="-0.007591"/>
                        <atom elementType="O"
                              id="a38"
                              x3="7.853445"
                              y3="-3.47902"
                              z3="-0.507338"/>
                        <atom elementType="H"
                              id="a39"
                              x3="8.610014"
                              y3="-2.893463"
                              z3="-0.594643"/>
                     </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 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a34" order="S"/>
                        <bond atomRefs2="a31 a35" order="S"/>
                        <bond atomRefs2="a31 a36" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                     </bondArray>
                     <formula concise="C13H18N3O5">
                        <atomArray count="13 18 3 5" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">278.1561999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C13H18N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,15-17,19H,5-7H2,14H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-1.462335"
                              y3="-1.986728"
                              z3="-2.587043"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.282346"
                              y3="-2.409354"
                              z3="-2.170346"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.4117"
                              y3="-2.067016"
                              z3="-4.02926"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.661444"
                              y3="-2.812197"
                              z3="-4.485919"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-1.386624"
                              y3="-1.068293"
                              z3="-4.474155"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-0.517641"
                              y3="-2.602322"
                              z3="-4.361239"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-3.471086"
                              y3="-3.229536"
                              z3="-3.707858"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.517576"
                              y3="-1.394823"
                              z3="-1.860373"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.704256"
                              y3="-1.459554"
                              z3="-0.338364"/>
                        <atom elementType="O"
                              id="a10"
                              x3="0.47078"
                              y3="-0.853977"
                              z3="-2.35948"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.243858"
                              y3="-0.256037"
                              z3="0.321929"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.169679"
                              y3="-2.338945"
                              z3="0.028265"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.751747"
                              y3="-1.607223"
                              z3="-0.079324"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.934604"
                              y3="0.462133"
                              z3="0.487279"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.014635"
                              y3="0.237701"
                              z3="0.249315"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.178569"
                              y3="-0.718341"
                              z3="-0.028936"/>
                        <atom elementType="O"
                              id="a17"
                              x3="1.287373"
                              y3="1.410855"
                              z3="0.415893"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.872773"
                              y3="-1.711305"
                              z3="-0.344248"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-2.802504"
                              y3="-2.97638"
                              z3="-5.803277"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-2.078757"
                              y3="-2.580741"
                              z3="-6.300024"/>
                        <atom elementType="N"
                              id="a21"
                              x3="2.861863"
                              y3="-0.10029"
                              z3="-1.208417"/>
                        <atom elementType="H"
                              id="a22"
                              x3="3.785424"
                              y3="-0.518215"
                              z3="-1.34446"/>
                        <atom elementType="H"
                              id="a23"
                              x3="2.242297"
                              y3="-0.24135"
                              z3="-2.018939"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.956824"
                              y3="0.903067"
                              z3="-1.024276"/>
                        <atom elementType="C"
                              id="a25"
                              x3="3.151063"
                              y3="-0.796184"
                              z3="1.15196"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.643955"
                              y3="-1.324497"
                              z3="1.962167"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.357179"
                              y3="0.215841"
                              z3="1.504824"/>
                        <atom elementType="C"
                              id="a28"
                              x3="4.425211"
                              y3="-1.499677"
                              z3="0.750615"/>
                        <atom elementType="C"
                              id="a29"
                              x3="5.593863"
                              y3="-0.781077"
                              z3="0.514676"/>
                        <atom elementType="C"
                              id="a30"
                              x3="4.44858"
                              y3="-2.883248"
                              z3="0.551533"/>
                        <atom elementType="C"
                              id="a31"
                              x3="6.756533"
                              y3="-1.415103"
                              z3="0.09058"/>
                        <atom elementType="H"
                              id="a32"
                              x3="5.613129"
                              y3="0.290663"
                              z3="0.689043"/>
                        <atom elementType="C"
                              id="a33"
                              x3="5.595742"
                              y3="-3.528338"
                              z3="0.131015"/>
                        <atom elementType="H"
                              id="a34"
                              x3="3.557825"
                              y3="-3.472098"
                              z3="0.749236"/>
                        <atom elementType="C"
                              id="a35"
                              x3="6.759815"
                              y3="-2.792918"
                              z3="-0.102483"/>
                        <atom elementType="H"
                              id="a36"
                              x3="7.660813"
                              y3="-0.838752"
                              z3="-0.073386"/>
                        <atom elementType="H"
                              id="a37"
                              x3="5.61924"
                              y3="-4.601765"
                              z3="-0.008568"/>
                        <atom elementType="O"
                              id="a38"
                              x3="7.851532"
                              y3="-3.480491"
                              z3="-0.509496"/>
                        <atom elementType="H"
                              id="a39"
                              x3="8.608242"
                              y3="-2.895173"
                              z3="-0.597163"/>
                     </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 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a34" order="S"/>
                        <bond atomRefs2="a31 a35" order="S"/>
                        <bond atomRefs2="a31 a36" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                     </bondArray>
                     <formula concise="C13H18N3O5">
                        <atomArray count="13 18 3 5" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">278.1561999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C13H18N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,15-17,19H,5-7H2,14H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
                        <atom elementType="N"
                              id="a1"
                              x3="-1.462347"
                              y3="-1.986441"
                              z3="-2.586925"/>
                        <atom elementType="H"
                              id="a2"
                              x3="-2.282153"
                              y3="-2.409445"
                              z3="-2.170211"/>
                        <atom elementType="C"
                              id="a3"
                              x3="-1.411631"
                              y3="-2.066835"
                              z3="-4.029133"/>
                        <atom elementType="C"
                              id="a4"
                              x3="-2.660717"
                              y3="-2.813153"
                              z3="-4.485734"/>
                        <atom elementType="H"
                              id="a5"
                              x3="-1.387418"
                              y3="-1.068144"
                              z3="-4.474152"/>
                        <atom elementType="H"
                              id="a6"
                              x3="-0.517098"
                              y3="-2.601397"
                              z3="-4.361028"/>
                        <atom elementType="O"
                              id="a7"
                              x3="-3.47001"
                              y3="-3.231118"
                              z3="-3.707646"/>
                        <atom elementType="C"
                              id="a8"
                              x3="-0.517707"
                              y3="-1.394343"
                              z3="-1.860252"/>
                        <atom elementType="C"
                              id="a9"
                              x3="-0.704369"
                              y3="-1.459155"
                              z3="-0.338242"/>
                        <atom elementType="O"
                              id="a10"
                              x3="0.470532"
                              y3="-0.853278"
                              z3="-2.359344"/>
                        <atom elementType="N"
                              id="a11"
                              x3="-0.243856"
                              y3="-0.255722"
                              z3="0.322121"/>
                        <atom elementType="H"
                              id="a12"
                              x3="-0.169873"
                              y3="-2.33862"
                              z3="0.028329"/>
                        <atom elementType="H"
                              id="a13"
                              x3="-1.751872"
                              y3="-1.606744"
                              z3="-0.079204"/>
                        <atom elementType="H"
                              id="a14"
                              x3="-0.934547"
                              y3="0.462474"
                              z3="0.487581"/>
                        <atom elementType="C"
                              id="a15"
                              x3="1.014652"
                              y3="0.237952"
                              z3="0.249402"/>
                        <atom elementType="C"
                              id="a16"
                              x3="2.178506"
                              y3="-0.718141"
                              z3="-0.0290"/>
                        <atom elementType="O"
                              id="a17"
                              x3="1.287487"
                              y3="1.411077"
                              z3="0.416037"/>
                        <atom elementType="H"
                              id="a18"
                              x3="1.872637"
                              y3="-1.711024"
                              z3="-0.344495"/>
                        <atom elementType="O"
                              id="a19"
                              x3="-2.801612"
                              y3="-2.97759"
                              z3="-5.803078"/>
                        <atom elementType="H"
                              id="a20"
                              x3="-2.078206"
                              y3="-2.58136"
                              z3="-6.299851"/>
                        <atom elementType="N"
                              id="a21"
                              x3="2.861881"
                              y3="-0.09993"
                              z3="-1.20835"/>
                        <atom elementType="H"
                              id="a22"
                              x3="3.785422"
                              y3="-0.517884"
                              z3="-1.344432"/>
                        <atom elementType="H"
                              id="a23"
                              x3="2.24235"
                              y3="-0.240781"
                              z3="-2.018922"/>
                        <atom elementType="H"
                              id="a24"
                              x3="2.956885"
                              y3="0.90339"
                              z3="-1.024015"/>
                        <atom elementType="C"
                              id="a25"
                              x3="3.150979"
                              y3="-0.796256"
                              z3="1.151894"/>
                        <atom elementType="H"
                              id="a26"
                              x3="2.643814"
                              y3="-1.324647"
                              z3="1.962016"/>
                        <atom elementType="H"
                              id="a27"
                              x3="3.357184"
                              y3="0.215696"
                              z3="1.504914"/>
                        <atom elementType="C"
                              id="a28"
                              x3="4.425069"
                              y3="-1.499805"
                              z3="0.750456"/>
                        <atom elementType="C"
                              id="a29"
                              x3="5.593846"
                              y3="-0.7813"
                              z3="0.514853"/>
                        <atom elementType="C"
                              id="a30"
                              x3="4.448264"
                              y3="-2.883321"
                              z3="0.550967"/>
                        <atom elementType="C"
                              id="a31"
                              x3="6.756476"
                              y3="-1.415369"
                              z3="0.090709"/>
                        <atom elementType="H"
                              id="a32"
                              x3="5.613237"
                              y3="0.290388"
                              z3="0.689518"/>
                        <atom elementType="C"
                              id="a33"
                              x3="5.595381"
                              y3="-3.52845"
                              z3="0.130389"/>
                        <atom elementType="H"
                              id="a34"
                              x3="3.557406"
                              y3="-3.472106"
                              z3="0.748403"/>
                        <atom elementType="C"
                              id="a35"
                              x3="6.759589"
                              y3="-2.793128"
                              z3="-0.10275"/>
                        <atom elementType="H"
                              id="a36"
                              x3="7.660854"
                              y3="-0.839097"
                              z3="-0.07299"/>
                        <atom elementType="H"
                              id="a37"
                              x3="5.618741"
                              y3="-4.601839"
                              z3="-0.009509"/>
                        <atom elementType="O"
                              id="a38"
                              x3="7.851259"
                              y3="-3.480739"
                              z3="-0.509823"/>
                        <atom elementType="H"
                              id="a39"
                              x3="8.608068"
                              y3="-2.895506"
                              z3="-0.597208"/>
                     </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 a23" order="S"/>
                        <bond atomRefs2="a21 a24" order="S"/>
                        <bond atomRefs2="a21 a22" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a28 a30" order="S"/>
                        <bond atomRefs2="a28 a29" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a30 a33" order="S"/>
                        <bond atomRefs2="a30 a34" order="S"/>
                        <bond atomRefs2="a31 a35" order="S"/>
                        <bond atomRefs2="a31 a36" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a37" order="S"/>
                        <bond atomRefs2="a35 a38" order="S"/>
                        <bond atomRefs2="a38 a39" order="S"/>
                     </bondArray>
                     <formula concise="C13H18N3O5">
                        <atomArray count="13 18 3 5" elementType="C H N O"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">278.1561999999999</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C13H18N3O5/c14-10(5-8-1-3-9(17)4-2-8)13(21)16-6-11(18)15-7-12(19)20/h1-4,10,15-17,19H,5-7H2,14H3">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:29,30,31,33,25,9,3,28,35,16,8,4,15,21,1,11,38,10,19,7,17/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,11.3,12.3,13.3,14.4,18.1,20.1,21.1/rA:39NHCC3HHO1C3CO1NHHHC3CO1HOHN4HHHCHHC3C3C3C3HC3HC3HHOH/rB:s1;s1;s3;s3;s3;s4;s1;s8;s8;s9;s9;s9;s11;s11;s15;s15;s16;s4;s19;s16;s21;s21;s21;s16;s25;s25;s25;s28;s28;s29;s29;s30;s30;s31s33;s31;s33;s35;s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.214043838841</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.219480401687</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.219661559979</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.220009720038</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.220445091186</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.220966734659</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.221438771410</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.221407222365</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.222750424601</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.223307088107</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.223640917420</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.223864250084</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.223869619256</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.223871063523</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.223865024761</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.223869545271</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.223868729572</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.223868562781</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">0.336397 -0.005751 -0.044038 -0.412587 0.039291 0.037827 0.131885 -0.348306 -0.043179 0.068874 0.320473 0.038437 0.042052 0.010556 -0.375701 -0.038663 0.089297 0.028659 0.383836 -0.072413 0.589192 0.046350 -0.011031 0.056273 0.006260 0.040051 0.047419 -0.117322 -0.010124 -0.019723 -0.017844 0.033751 0.000791 0.028645 -0.190617 0.026089 0.034065 0.353068 -0.082237</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">7.1622 0.8027 6.1298 5.6645 0.8628 0.8652 8.3047 5.6755 6.1012 8.4814 7.1756 0.8688 0.8614 0.7988 5.8225 6.0409 8.3416 0.8684 8.2100 0.7708 7.0580 0.7641 0.7454 0.7634 6.1269 0.8649 0.8571 6.0052 6.2265 6.2524 6.1270 0.8373 6.1139 0.8590 5.8080 0.8800 0.8541 8.2749 0.7731</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">-0.1622 0.1973 -0.1298 0.3355 0.1372 0.1348 -0.3047 0.3245 -0.1012 -0.4814 -0.1756 0.1312 0.1386 0.2012 0.1775 -0.0409 -0.3416 0.1316 -0.2100 0.2292 -0.0580 0.2359 0.2546 0.2366 -0.1269 0.1351 0.1429 -0.0052 -0.2265 -0.2524 -0.1270 0.1627 -0.1139 0.1410 0.1920 0.1200 0.1459 -0.2749 0.2269</array>
                     <array dataType="xsd:double" dictRef="o:va" size="39">3.2547 1.0394 3.8867 4.2927 0.9952 0.9945 2.1911 4.0618 3.9066 2.0310 3.1455 0.9907 1.0021 1.0047 4.3691 3.8560 2.1768 1.0148 2.2757 1.0139 3.5698 0.9827 1.0264 0.9952 3.8220 1.0022 1.0148 3.5779 4.0140 4.0071 3.9069 1.0041 3.9562 1.0009 4.0859 1.0045 1.0055 2.2265 1.0173</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="39">3.2547 1.0394 3.8867 4.2927 0.9952 0.9945 2.1911 4.0618 3.9066 2.0310 3.1455 0.9907 1.0021 1.0047 4.3691 3.8560 2.1768 1.0148 2.2757 1.0139 3.5698 0.9827 1.0264 0.9952 3.8220 1.0022 1.0148 3.5779 4.0140 4.0071 3.9069 1.0041 3.9562 1.0009 4.0859 1.0045 1.0055 2.2265 1.0173</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="39">0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000</array>
                  </module>
                  <module cmlx:templateRef="bonds">
                     <array dataType="xsd:double" dictRef="x:distance" size="40">0.9155 0.9045 1.3768 0.9555 0.9722 0.9691 2.0343 1.2614 0.9102 1.7410 0.9319 0.9908 0.9901 0.1263 0.9430 1.2579 0.9269 2.0278 0.9788 0.8769 0.9203 0.9691 0.9216 0.8581 0.9144 1.0180 1.0198 0.8469 1.3681 1.3391 1.4759 0.9509 1.4998 0.9799 1.3694 0.9514 1.3912 0.9573 1.1812 0.9803</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="40">0 1 0 2 0 7 2 3 2 4 2 5 3 6 3 18 7 8 7 9 8 10 8 11 8 12 9 22 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">-0.162201 0.197290 -0.129795 0.335489 0.137245 0.134772 -0.304749 0.324540 -0.101227 -0.481444 -0.175627 0.131215 0.138627 0.201229 0.177503 -0.040903 -0.341554 0.131608 -0.210031 0.229234 -0.057977 0.235921 0.254625 0.236588 -0.126927 0.135092 0.142917 -0.005162 -0.226464 -0.252393 -0.127044 0.162722 -0.113874 0.141016 0.191952 0.119976 0.145891 -0.274934 0.226856</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">48.66 68.59 73.60 88.79 99.78 114.02 124.27 127.48 142.28 156.38 205.23 225.40 229.32 255.16 302.59 320.48 340.59 344.86 355.25 400.69 442.51 446.64 455.52 500.68 529.77 534.55 569.31 584.27 592.09 601.28 620.87 639.86 652.84 661.97 672.51 725.61 758.17 775.26 790.77 801.69 816.53 822.39 852.33 876.97 900.22 910.63 923.65 969.55 981.61 1007.95 1014.61 1029.81 1041.42 1041.86 1051.94 1133.77 1134.43 1138.73 1149.27 1173.58 1199.08 1209.43 1221.85 1238.35 1255.13 1272.82 1273.08 1300.67 1310.91 1325.14 1334.98 1336.35 1383.39 1389.94 1396.63 1411.90 1442.20 1470.85 1481.03 1484.16 1507.88 1509.13 1511.81 1515.12 1557.69 1586.03 1619.74 1623.62 1657.18 1670.96 1687.04 1735.40 1806.89 2966.49 2990.01 3000.75 3008.24 3032.61 3054.83 3057.01 3071.75 3088.88 3093.59 3108.56 3134.47 3300.64 3347.44 3383.14 3476.24 3665.31 3690.06</array>
                  <array dataType="xsd:double" dictRef="o:t2" size="111">0.000638 0.000823 0.001501 0.001900 0.001355 0.001497 0.000384 0.001597 0.006244 0.004794 0.004050 0.004081 0.003966 0.002892 0.001723 0.004047 0.007115 0.002485 0.002314 0.010016 0.000867 0.001333 0.000009 0.002731 0.001363 0.000088 0.001893 0.003571 0.010730 0.001486 0.003398 0.000254 0.000036 0.001473 0.005249 0.003641 0.003460 0.000673 0.002002 0.001731 0.000981 0.003948 0.000592 0.000307 0.001354 0.002629 0.002913 0.000095 0.001679 0.003214 0.000036 0.000043 0.000024 0.000088 0.000444 0.000321 0.000534 0.000731 0.001775 0.000535 0.014552 0.000796 0.000632 0.000098 0.001981 0.000277 0.002193 0.009302 0.004646 0.001825 0.000986 0.017693 0.001260 0.003520 0.000640 0.007268 0.004240 0.001428 0.009846 0.001501 0.001474 0.000404 0.000981 0.000031 0.004649 0.013969 0.000885 0.000524 0.005266 0.011258 0.006683 0.012863 0.006944 0.000336 0.000101 0.000036 0.000133 0.015837 0.000259 0.000010 0.000314 0.000158 0.000086 0.000020 0.000004 0.002666 0.002454 0.003914 0.001291 0.001530 0.001981</array>
                  <matrix cols="3"
                          dataType="xsd:double"
                          dictRef="cc:displacement"
                          rows="111">0.001275 -0.024671 -0.005279 0.027525 0.007463 -0.003101 0.001293 -0.027989 0.026751 -0.030276 -0.002858 -0.031235 -0.009293 -0.007141 0.034900 -0.036948 -0.011212 0.002397 0.001277 -0.001048 0.019516 -0.012967 -0.030969 -0.021668 -0.009543 0.077084 -0.014540 0.059806 0.016252 0.030872 -0.052832 -0.004881 -0.035139 -0.056983 0.001845 -0.028815 -0.030085 -0.004627 -0.055130 0.005270 -0.028620 0.045219 0.008400 -0.025122 -0.031957 -0.039161 0.046358 0.019090 0.077615 -0.015193 0.029335 0.012551 0.041080 0.025301 -0.047706 -0.005948 -0.001742 0.085928 -0.006202 0.050930 -0.005600 -0.016587 -0.023668 0.035255 0.009272 0.002093 0.002851 -0.000002 -0.000725 -0.048651 -0.004361 -0.018564 0.034662 0.006619 0.010850 0.000800 -0.009265 -0.001177 -0.005297 -0.006235 0.042730 0.000925 -0.057410 0.016565 0.026512 -0.010728 0.099557 0.006075 0.036241 -0.011656 -0.037580 0.024009 -0.037545 0.011939 -0.010199 -0.002669 0.001157 0.005749 0.001411 -0.030558 -0.021804 -0.008018 -0.007720 0.069973 -0.017138 0.028064 -0.010425 -0.052389 0.032034 -0.016505 -0.046495 0.015821 0.017953 -0.010034 -0.032522 0.030609 0.002800 0.006665 -0.039857 0.009883 -0.011082 -0.025919 -0.013656 0.009168 0.013488 -0.060683 0.000086 0.001764 -0.024257 0.002909 0.006158 0.016130 0.014612 -0.004074 0.033522 0.021641 -0.004107 0.046305 0.048498 0.000141 0.023692 0.002662 -0.006080 0.007115 0.032684 0.019174 0.015591 -0.047580 0.015699 -0.026521 0.005792 0.000420 -0.001539 -0.006482 0.000040 0.000808 0.000911 0.002482 0.004113 0.005299 0.007743 0.000665 0.014836 -0.012210 -0.008666 -0.005813 -0.002766 -0.016726 -0.010390 0.019660 -0.006255 0.026930 0.001683 0.001826 -0.001559 0.035683 0.022335 0.000467 -0.011933 0.019808 0.116576 -0.018216 0.025106 -0.028022 -0.000500 0.003213 0.020804 0.005238 0.013089 -0.007991 0.004342 -0.003957 0.020520 0.007927 0.038696 0.014703 0.007676 -0.001272 0.045076 -0.000430 0.012690 0.094469 -0.007833 -0.017769 -0.065147 -0.000988 -0.020013 0.034547 -0.009464 -0.023287 -0.026780 0.010444 0.012645 -0.059982 -0.029219 -0.115070 0.027488 -0.013971 -0.017594 -0.050115 0.000780 -0.031745 -0.012166 -0.004216 -0.021783 -0.050331 -0.028114 -0.062804 0.000347 0.011557 0.064080 -0.007837 -0.009497 0.035720 0.095331 0.004222 -0.027205 0.038558 0.001043 -0.003679 0.029995 0.006056 -0.023194 0.012627 -0.011321 -0.010773 -0.029284 0.007476 -0.008223 -0.004641 -0.000967 0.002857 -0.065955 0.012587 0.011840 0.070113 0.031822 0.089670 0.027413 -0.005281 -0.010284 0.005372 0.019456 -0.010808 -0.071696 0.005384 0.009815 -0.100949 -0.018678 -0.026805 0.078671 -0.014057 0.017222 0.088585 0.069556 0.013334 -0.061823 0.010620 0.054853 0.007074 0.005849 0.015861 -0.003556 -0.009381 -0.000728 0.001524 -0.005382 0.002270 -0.005289 -0.002657 0.009919 0.105956 0.003807 0.067795 -0.014826 -0.001075 -0.006174 0.003140 0.000427 -0.000227 -0.015098 -0.007753 -0.005100 -0.010567 -0.006642 0.001579 -0.008877 0.000869 0.002452 0.003476 0.002874 -0.000263 0.001817 -0.001031 -0.000294 -0.048108 -0.012455 -0.014014 0.035112 -0.033228 0.010820 -0.060683 -0.007732 -0.013101 0.022235 -0.028186 -0.001516 0.018047 -0.007220 -0.033940 0.040129 0.018248 -0.006144</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">14.28 28.14 40.25 42.16 62.76 67.57 68.85 78.86 111.61 137.79 173.10 189.05 193.78 227.84 283.37 305.37 319.62 326.38 335.39 358.50 362.92 389.62 426.63 429.70 435.58 457.72 495.73 515.77 538.84 569.68 579.82 593.84 619.91 654.04 659.06 670.10 682.05 740.86 761.83 794.63 800.84 840.29 857.07 871.15 888.81 891.42 915.79 952.56 981.35 985.13 1005.45 1010.99 1024.28 1041.77 1078.05 1097.41 1138.74 1148.62 1153.23 1161.02 1196.62 1204.41 1206.46 1246.42 1259.62 1261.30 1270.25 1292.92 1307.17 1316.02 1333.03 1340.49 1367.22 1373.69 1399.99 1401.84 1440.02 1461.44 1476.18 1493.57 1496.26 1502.84 1503.99 1516.44 1580.33 1594.67 1621.14 1671.56 1676.62 1700.96 1740.27 1799.73 1879.89 3074.67 3087.90 3095.25 3116.06 3138.87 3158.24 3181.80 3187.79 3192.38 3205.42 3230.12 3343.70 3434.73 3480.19 3580.40 3622.27 3849.05 3873.55</array>
                  <array dataType="xsd:double" dictRef="o:t2" size="111">0.006399 0.001021 0.005207 0.008294 0.000760 0.001904 0.002757 0.005641 0.007995 0.010295 0.000103 0.005979 0.004597 0.003278 0.000428 0.006176 0.011148 0.001857 0.000373 0.001911 0.000573 0.017777 0.000591 0.000271 0.001465 0.012251 0.002779 0.000171 0.005736 0.001455 0.001910 0.000259 0.001508 0.002444 0.000027 0.005764 0.003400 0.000578 0.001231 0.001384 0.001924 0.001740 0.000260 0.001794 0.001085 0.000532 0.000539 0.001665 0.000364 0.000680 0.003079 0.000011 0.000154 0.000002 0.002200 0.000522 0.000608 0.000301 0.000762 0.004766 0.010299 0.000470 0.000345 0.000065 0.002828 0.000138 0.000326 0.002806 0.000768 0.011836 0.005226 0.002583 0.001630 0.004738 0.006864 0.000167 0.005757 0.009685 0.001697 0.000547 0.000697 0.001101 0.000295 0.003685 0.004893 0.012841 0.000063 0.000625 0.000226 0.003307 0.014819 0.015379 0.007412 0.000315 0.000087 0.000133 0.000035 0.000020 0.000073 0.000179 0.000115 0.000105 0.000054 0.000004 0.003096 0.003253 0.004132 0.003108 0.001299 0.001433 0.001966</array>
                  <matrix cols="3"
                          dataType="xsd:double"
                          dictRef="cc:displacement"
                          rows="111">-0.020644 0.076316 0.012191 -0.007530 0.009557 0.029552 0.058897 -0.032102 0.026601 0.003031 -0.087005 0.026745 0.016256 0.012423 0.018472 0.020341 -0.038594 0.000838 0.002997 0.007343 -0.051903 0.067200 0.011092 0.031655 -0.005882 0.080657 0.038139 -0.078673 -0.030192 -0.056519 -0.000746 -0.003288 -0.009566 0.049511 -0.008380 0.058801 -0.058997 0.018870 -0.027573 -0.023171 0.034753 -0.039157 0.008508 0.002886 -0.018632 -0.040068 0.044555 0.050850 0.100837 -0.006370 0.030652 0.018845 -0.035368 -0.015829 0.008675 0.002062 0.017124 -0.030665 0.008663 -0.029923 -0.014844 -0.012159 -0.014314 -0.018315 0.035540 -0.127194 -0.019050 -0.009080 -0.012063 -0.013705 -0.008856 0.002236 -0.027663 0.022960 0.013154 -0.048980 0.099090 -0.005771 -0.052460 -0.003241 -0.004072 0.002856 -0.001490 0.012660 0.001656 0.053349 -0.053728 -0.017067 0.029483 0.017169 0.040850 -0.014419 0.005767 -0.016098 -0.000203 0.000373 -0.034493 0.000915 0.017828 0.016748 0.018366 0.042731 0.004698 -0.001449 -0.001820 0.005456 0.040865 -0.063750 0.035588 -0.036174 -0.028717 -0.000374 -0.002928 0.023852 0.019555 -0.009576 -0.027520 -0.011917 -0.009346 0.033975 -0.036563 0.013259 -0.020287 -0.002246 0.009891 -0.040457 -0.004436 0.005060 -0.014640 -0.008123 0.005551 -0.041200 -0.016557 0.015495 -0.023886 -0.001598 -0.002621 -0.022864 0.022633 0.001157 -0.005060 -0.032010 -0.006545 -0.024442 0.015133 -0.010344 0.005316 -0.008627 0.024504 -0.002300 -0.048953 -0.004751 -0.025690 0.001351 -0.000847 -0.002955 -0.007187 -0.009002 -0.004648 0.000597 -0.001152 0.000573 0.044976 -0.013255 0.001142 -0.001631 -0.018178 -0.013728 -0.002781 0.020043 -0.014098 0.012534 -0.011896 0.001501 -0.008240 -0.017500 -0.019706 0.066892 -0.011271 0.012807 -0.089181 0.045636 0.016234 -0.003676 0.000080 0.021355 -0.018117 0.004065 0.000050 0.007233 0.002756 0.002302 0.035031 0.018487 0.035488 0.008482 -0.005125 0.006324 0.005607 -0.000749 -0.017154 -0.000020 -0.003798 -0.052837 0.027007 0.005676 0.002595 0.039581 0.028262 0.097316 0.063253 -0.032196 -0.013714 -0.050273 0.002449 -0.007025 -0.012971 0.027232 0.026844 0.059458 0.007803 0.033795 0.045786 0.036317 0.058723 0.006073 -0.003562 -0.010827 0.016081 0.010052 0.073466 0.060044 0.054034 -0.056216 -0.037468 0.004117 -0.016627 -0.018310 0.013191 0.006149 -0.006172 -0.012443 0.022442 0.031639 0.009558 -0.002901 0.013205 0.007306 0.008225 0.060176 0.008009 0.000352 -0.062322 0.029646 0.011392 0.054969 0.039660 0.090808 -0.004302 -0.005957 -0.003011 -0.017387 0.015800 0.008566 0.005388 -0.014027 -0.000463 0.051474 -0.021819 -0.013483 -0.112714 -0.040940 -0.020938 0.068685 0.100641 0.023073 -0.057058 -0.021914 0.060632 -0.004667 -0.005434 -0.016224 0.006969 -0.002528 -0.005642 0.001613 0.011039 0.002946 -0.003684 0.004531 -0.000882 -0.004315 -0.001045 0.000876 0.008137 0.001556 0.002020 0.013184 0.002261 -0.000687 0.008223 -0.006487 -0.002331 -0.004230 -0.009251 -0.001264 -0.006930 -0.002362 0.000110 0.001018 -0.001558 -0.000332 0.040731 0.002319 0.037840 -0.040820 -0.026946 -0.029328 0.052707 -0.035529 0.009584 -0.049218 -0.024632 -0.008877 0.029604 -0.019075 -0.007658 0.016264 0.005533 -0.033733 0.044050 0.003946 -0.003195</matrix>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
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                            dictRef="cc:energy"
                            size="903"
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                  </list>
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                             dictRef="o:correlationener"
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                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-98.201556516982</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">-1046.87291586</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1046.87197165</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1046.87197165</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.06447507</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-1046.93644672</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.27759711</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">-1046.87884689</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1046.87790268</scalar>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
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                            dictRef="cc:energy"
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79.5776 79.9497 80.1410 80.4095 80.5143 80.7663 80.8654 81.0205 81.1317 81.4729 81.5260 81.8631 81.9680 82.0330 82.2131 82.5104 82.7993 82.9873 83.0516 83.0987 83.4246 83.4774 83.6619 83.7209 83.8601 83.9579 84.3342 84.3667 84.4922 84.9068 84.9701 85.0983 85.2534 85.4200 85.6555 85.8441 85.9980 86.1104 86.3274 86.4427 86.4779 86.6504 86.9712 87.0389 87.1664 87.2426 87.5234 87.7972 87.9336 88.1578 88.2996 88.6050 88.6845 88.8513 89.1270 89.3714 89.3812 89.5181 89.6983 90.0367 90.0975 90.2151 90.3289 90.5357 90.7436 90.7851 91.0481 91.2680 91.4087 91.4937 91.6234 91.9043 91.9945 92.2708 92.4292 92.6530 92.8516 92.9243 93.1257 93.3845 93.5507 93.6594 93.7328 94.0368 94.1635 94.3310 94.4278 94.5850 94.8049 95.0490 95.2278 95.4121 95.4764 95.6253 95.8765 96.0927 96.3196 96.4124 96.4967 96.8138 96.9378 96.9586 97.1932 97.5139 97.7250 97.8876 98.2179 98.3702 98.5445 98.8298 99.0274 99.1042 99.3109 99.6393 100.1088 100.3617 100.5011 100.6716 100.8304 101.0595 101.3103 101.3974 101.6342 101.9850 102.1335 102.3386 102.5613 102.6912 102.7792 103.1490 103.1688 103.4214 103.5297 103.6406 103.9501 104.0290 104.2358 104.6740 104.8115 104.9315 105.2005 105.6155 105.7498 105.9111 106.2165 106.3641 106.5540 106.8466 107.2762 107.3231 107.6446 107.7900 107.9555 108.1807 108.3767 108.5590 108.6588 109.0017 109.0470 109.3812 109.4673 109.7375 109.8576 110.0116 110.2325 110.5015 110.8891 110.9797 111.2847 111.5953 111.7406 112.0815 112.3081 112.6231 112.8806 113.1125 113.1521 113.5118 113.8466 114.0442 114.2849 114.4504 114.6432 114.7169 114.9475 115.2282 115.5052 115.6918 115.7503 115.9855 116.0973 116.1705 116.5380 116.5686 116.8062 116.8500 117.0598 117.2341 117.4596 117.8267 118.1011 118.1472 118.5407 118.6567 118.9149 119.0458 119.2842 119.6534 119.9320 120.4500 120.7800 121.0668 121.4357 121.8891 122.0330 122.2816 122.7520 123.2096 123.3773 123.4464 123.7764 124.0871 124.2792 124.6949 125.0630 125.1665 125.7577 125.9630 126.2861 126.4941 126.7399 126.9745 127.3059 127.7564 127.8186 128.3925 128.5316 128.8299 128.9733 129.2908 129.3427 129.7124 130.1437 130.4082 130.6786 130.8241 131.0805 131.4336 131.6763 131.9700 132.3845 132.4767 132.9142 133.1041 133.6098 133.8091 134.0650 134.3382 134.8084 135.2168 135.4915 135.6481 135.8285 136.1690 136.2631 136.7692 137.1451 137.3026 137.6404 137.7871 138.0427 138.1880 138.3832 139.3647 139.8807 140.1188 140.5084 140.8039 140.9846 141.0499 141.4085 141.6451 141.9352 142.4300 142.6390 142.7817 143.2212 143.3637 143.7242 144.0311 144.6207 144.9228 145.0551 145.2066 145.4896 145.6004 145.8714 146.0175 146.4807 146.7814 147.4185 147.6782 148.3838 149.0071 149.4665 149.7432 149.9821 150.1729 150.3457 150.6844 151.2995 151.3747 152.1924 152.3561 152.7289 153.0217 153.3521 153.5065 153.6490 153.9666 154.3447 154.6826 154.8101 155.1214 155.3911 156.0948 156.2473 156.4085 156.9218 157.3122 157.6255 158.3241 159.2468 160.4852 160.8198 161.0128 161.1618 161.3802 162.1358 163.0064 163.6665 164.2514 164.5209 165.4393 166.7447 167.5771 168.1097 168.4757 169.6478 170.1342 171.4808 172.3872 172.7760 173.2476 173.3978 173.9258 175.1022 175.6623 175.9051 176.1475 176.7645 177.7490 178.1844 178.3637 178.7788 179.5296 180.1837 180.2085 180.7102 180.9699 182.1865 183.3073 183.6249 184.2045 185.4038 185.6039 185.7884 186.0632 186.9906 187.0814 188.6060 188.6354 190.9447 191.5531 192.9225 193.0891 193.7567 194.4217 195.3695 198.6326 201.6237 204.2210 204.8710 205.5574 617.7107 626.5301 627.8443 631.5527 631.9293 633.0408 633.7724 633.8678 636.1746 637.8411 639.1613 640.1360 653.8996 895.5521 896.8153 898.0382 1193.3918 1195.1639 1196.4572 1197.0430 1199.4984</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">-0.166096 0.190229 -0.128177 0.326052 0.136166 0.131493 -0.293445 0.323408 -0.095821 -0.482777 -0.179534 0.127999 0.137185 0.196655 0.195186 0.006796 -0.335822 0.124149 -0.205466 0.219595 -0.054668 0.233350 0.252918 0.228141 -0.179304 0.130871 0.140828 0.003800 -0.237683 -0.156005 -0.126854 0.148669 -0.137697 0.124338 0.193818 0.118212 0.142489 -0.270720 0.217722</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">0.350429 -0.015651 -0.039621 -0.432124 0.034548 0.032761 0.145782 -0.371586 -0.039349 0.061187 0.334293 0.032818 0.037766 0.000182 -0.388651 -0.050554 0.107426 0.028692 0.401967 -0.092417 0.619732 0.041654 0.016452 0.050910 0.006807 0.044606 0.042743 -0.115965 -0.017442 -0.005542 -0.015778 0.025787 0.011644 0.025176 -0.190890 0.022426 0.031648 0.370150 -0.102017</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">7.1661 0.8098 6.1282 5.6739 0.8638 0.8685 8.2934 5.6766 6.0958 8.4828 7.1795 0.8720 0.8628 0.8033 5.8048 5.9932 8.3358 0.8759 8.2055 0.7804 7.0547 0.7667 0.7471 0.7719 6.1793 0.8691 0.8592 5.9962 6.2377 6.1560 6.1269 0.8513 6.1377 0.8757 5.8062 0.8818 0.8575 8.2707 0.7823</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">-0.1661 0.1902 -0.1282 0.3261 0.1362 0.1315 -0.2934 0.3234 -0.0958 -0.4828 -0.1795 0.1280 0.1372 0.1967 0.1952 0.0068 -0.3358 0.1241 -0.2055 0.2196 -0.0547 0.2333 0.2529 0.2281 -0.1793 0.1309 0.1408 0.0038 -0.2377 -0.1560 -0.1269 0.1487 -0.1377 0.1243 0.1938 0.1182 0.1425 -0.2707 0.2177</array>
                     <array dataType="xsd:double" dictRef="o:va" size="39">3.2609 1.0411 3.8856 4.3137 0.9964 0.9975 2.2012 4.0612 3.9158 2.0249 3.1583 0.9925 1.0023 1.0089 4.3296 3.9216 2.1859 1.0247 2.2774 1.0222 3.6208 0.9885 1.0065 1.0033 3.8242 1.0108 1.0251 3.5482 3.9895 4.0333 3.9283 1.0033 4.0056 1.0048 4.0952 1.0058 1.0091 2.2301 1.0253</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="39">3.2609 1.0411 3.8856 4.3137 0.9964 0.9975 2.2012 4.0612 3.9158 2.0249 3.1583 0.9925 1.0023 1.0089 4.3296 3.9216 2.1859 1.0247 2.2774 1.0222 3.6208 0.9885 1.0065 1.0033 3.8242 1.0108 1.0251 3.5482 3.9895 4.0333 3.9283 1.0033 4.0056 1.0048 4.0952 1.0058 1.0091 2.2301 1.0253</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">0.9275 0.9022 1.3712 0.9565 0.9731 0.9726 2.0571 1.2590 0.9108 1.7577 0.9435 0.9922 0.9901 0.9490 1.2589 0.9145 2.0123 0.9878 0.8850 0.9414 0.9779 0.9207 0.8901 0.9158 1.0036 1.0135 0.8127 1.3472 1.3583 1.4642 0.9627 1.5377 0.9671 1.3936 0.9500 1.3849 0.9558 1.1773 0.9889</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">-0.081203323</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1047.223868595551</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">6.39356 -5.41398 0.97958 1.99459 -1.12563 0.86896 3.35860 -3.97579 -0.61719</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">1.44761</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">3.67954</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">-1047.22386860</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.32431549</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.01761847</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">-1046.87910210</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.02045101</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.32431549</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.34476649</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1046.87910210</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1046.87815789</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
